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/test-9d22ac20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9d22ac20/inputs/seq.fa: 2 curr_seq: _GGGAUCCGAU_ curr_seq: _AUCGCGUCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCCGAU chainId: B, chainSeq: AUCGCGUCCC 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 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 20.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/test-9d22ac20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9d22ac20/inputs/seq.fa: 2 curr_seq: _GGGAUCCGAU_ curr_seq: _AUCGCGUCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCCGAU chainId: B, chainSeq: AUCGCGUCCC 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 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 20.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/test-9d22ac20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9d22ac20/inputs/seq.fa: 2 curr_seq: _GGGAUCCGAU_ curr_seq: _AUCGCGUCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCCGAU chainId: B, chainSeq: AUCGCGUCCC 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 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 20.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/test-9d22ac20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9d22ac20/inputs/seq.fa: 2 curr_seq: _GGGAUCCGAU_ curr_seq: _AUCGCGUCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCCGAU chainId: B, chainSeq: AUCGCGUCCC 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 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 20.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/test-9d22ac20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9d22ac20/inputs/seq.fa: 2 curr_seq: _GGGAUCCGAU_ curr_seq: _AUCGCGUCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCCGAU chainId: B, chainSeq: AUCGCGUCCC 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 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 20.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/test-9d22ac20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9d22ac20/inputs/seq.fa: 2 curr_seq: _GGGAUCCGAU_ curr_seq: _AUCGCGUCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCCGAU chainId: B, chainSeq: AUCGCGUCCC 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 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 20.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/test-9d22ac20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9d22ac20/inputs/seq.fa: 2 curr_seq: _GGGAUCCGAU_ curr_seq: _AUCGCGUCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCCGAU chainId: B, chainSeq: AUCGCGUCCC 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 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 20.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/test-9d22ac20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9d22ac20/inputs/seq.fa: 2 curr_seq: _GGGAUCCGAU_ curr_seq: _AUCGCGUCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCCGAU chainId: B, chainSeq: AUCGCGUCCC 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 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 20.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/test-9d22ac20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9d22ac20/inputs/seq.fa: 2 curr_seq: _GGGAUCCGAU_ curr_seq: _AUCGCGUCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCCGAU chainId: B, chainSeq: AUCGCGUCCC 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 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 20.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/test-9d22ac20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-9d22ac20/inputs/seq.fa: 2 curr_seq: _GGGAUCCGAU_ curr_seq: _AUCGCGUCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGAUCCGAU chainId: B, chainSeq: AUCGCGUCCC 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 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 20.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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: 4.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 4.689535 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -75.132674 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 81.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 4.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 4.689535 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -75.132674 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 81.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 4.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 4.689535 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -75.132674 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 81.523 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 4.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 4.689535 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -75.132674 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 81.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 4.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 4.689535 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -75.132674 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 81.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 4.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 4.689535 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -75.132674 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 81.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 4.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 4.689535 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -75.132674 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 81.523 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 4.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 4.689535 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -75.132674 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 81.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 4.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 4.689535 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -75.132674 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 81.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 4.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 4.689535 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -75.132674 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 81.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -173.026958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.026958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.026958 (E_RNA) where: Base-Base interactions energy: -109.905 where: short stacking energy: -56.085 Base-Backbone interact. energy: -0.199 local terms energy: -63.269656 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -139.199285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.199285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.199285 (E_RNA) where: Base-Base interactions energy: -75.639 where: short stacking energy: -48.155 Base-Backbone interact. energy: -0.263 local terms energy: -63.652749 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -7.861 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: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -153.620185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.620185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.620185 (E_RNA) where: Base-Base interactions energy: -88.616 where: short stacking energy: -54.464 Base-Backbone interact. energy: -0.107 local terms energy: -65.640573 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -133.395850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.395850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.395850 (E_RNA) where: Base-Base interactions energy: -82.342 where: short stacking energy: -43.675 Base-Backbone interact. energy: -0.256 local terms energy: -53.129076 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -111.729699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.729699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.729699 (E_RNA) where: Base-Base interactions energy: -60.924 where: short stacking energy: -29.365 Base-Backbone interact. energy: -0.174 local terms energy: -50.658863 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: 1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -133.365081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.365081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.365081 (E_RNA) where: Base-Base interactions energy: -83.361 where: short stacking energy: -38.944 Base-Backbone interact. energy: -0.438 local terms energy: -52.265837 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -112.809072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.809072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.809072 (E_RNA) where: Base-Base interactions energy: -63.161 where: short stacking energy: -25.559 Base-Backbone interact. energy: -1.135 local terms energy: -48.701992 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -74.716586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.716586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.716586 (E_RNA) where: Base-Base interactions energy: -32.884 where: short stacking energy: -32.884 Base-Backbone interact. energy: 0.138 local terms energy: -46.304704 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -1.065 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -113.147490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.147490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.147490 (E_RNA) where: Base-Base interactions energy: -64.654 where: short stacking energy: -25.880 Base-Backbone interact. energy: -0.179 local terms energy: -48.326049 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: 0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -82.919517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.919517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.919517 (E_RNA) where: Base-Base interactions energy: -28.745 where: short stacking energy: -22.556 Base-Backbone interact. energy: -0.005 local terms energy: -54.169767 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -10.170 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -9.327 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -189.490004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.490004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.490004 (E_RNA) where: Base-Base interactions energy: -125.134 where: short stacking energy: -55.892 Base-Backbone interact. energy: -0.437 local terms energy: -63.918674 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -9.082 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -196.477261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.477261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.477261 (E_RNA) where: Base-Base interactions energy: -131.406 where: short stacking energy: -62.343 Base-Backbone interact. energy: -0.112 local terms energy: -65.065874 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -16.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -180.865330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.865330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.865330 (E_RNA) where: Base-Base interactions energy: -133.898 where: short stacking energy: -51.832 Base-Backbone interact. energy: 1.764 local terms energy: -50.353813 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -8.324 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: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -146.208402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.208402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.208402 (E_RNA) where: Base-Base interactions energy: -87.458 where: short stacking energy: -42.753 Base-Backbone interact. energy: -0.197 local terms energy: -63.874891 where: bonds (distance) C4'-P energy: -9.000 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -145.815782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.815782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.815782 (E_RNA) where: Base-Base interactions energy: -86.436 where: short stacking energy: -31.870 Base-Backbone interact. energy: -0.323 local terms energy: -59.672776 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -150.139831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.139831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.139831 (E_RNA) where: Base-Base interactions energy: -99.085 where: short stacking energy: -40.966 Base-Backbone interact. energy: -0.109 local terms energy: -51.602743 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -167.273650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.273650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.273650 (E_RNA) where: Base-Base interactions energy: -125.242 where: short stacking energy: -52.465 Base-Backbone interact. energy: -0.136 local terms energy: -44.947945 where: bonds (distance) C4'-P energy: -8.196 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -119.452849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.452849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.452849 (E_RNA) where: Base-Base interactions energy: -75.249 where: short stacking energy: -32.293 Base-Backbone interact. energy: -0.532 local terms energy: -44.828841 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -4.144 tors. eta vs tors. theta energy: -1.059 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -77.702804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.702804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.702804 (E_RNA) where: Base-Base interactions energy: -31.370 where: short stacking energy: -27.944 Base-Backbone interact. energy: -0.122 local terms energy: -48.447539 where: bonds (distance) C4'-P energy: -7.872 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -105.415214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.415214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.415214 (E_RNA) where: Base-Base interactions energy: -53.143 where: short stacking energy: -32.058 Base-Backbone interact. energy: -0.196 local terms energy: -52.076411 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -204.510185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.510185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.510185 (E_RNA) where: Base-Base interactions energy: -141.697 where: short stacking energy: -63.042 Base-Backbone interact. energy: -0.532 local terms energy: -62.406198 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -7.637 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: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -190.401957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.401957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.401957 (E_RNA) where: Base-Base interactions energy: -120.740 where: short stacking energy: -56.538 Base-Backbone interact. energy: -0.461 local terms energy: -69.200592 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -162.036224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.036224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.036224 (E_RNA) where: Base-Base interactions energy: -102.901 where: short stacking energy: -50.329 Base-Backbone interact. energy: -0.331 local terms energy: -58.804850 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -253.660941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.660941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.660941 (E_RNA) where: Base-Base interactions energy: -183.249 where: short stacking energy: -73.603 Base-Backbone interact. energy: 1.679 local terms energy: -72.090913 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -212.825279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.825279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.825279 (E_RNA) where: Base-Base interactions energy: -149.695 where: short stacking energy: -49.345 Base-Backbone interact. energy: -0.216 local terms energy: -64.676284 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -152.756803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.756803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.756803 (E_RNA) where: Base-Base interactions energy: -102.529 where: short stacking energy: -45.621 Base-Backbone interact. energy: 0.608 local terms energy: -52.069171 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -8.962 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -176.152093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.152093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.152093 (E_RNA) where: Base-Base interactions energy: -113.218 where: short stacking energy: -45.357 Base-Backbone interact. energy: 0.707 local terms energy: -63.998881 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -114.956081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.956081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.956081 (E_RNA) where: Base-Base interactions energy: -71.660 where: short stacking energy: -37.023 Base-Backbone interact. energy: -0.592 local terms energy: -42.703511 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -7.092 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -84.489786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.489786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.489786 (E_RNA) where: Base-Base interactions energy: -40.153 where: short stacking energy: -19.141 Base-Backbone interact. energy: -0.475 local terms energy: -43.861647 where: bonds (distance) C4'-P energy: -8.954 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -7.753 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -80.535976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.535976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.535976 (E_RNA) where: Base-Base interactions energy: -41.949 where: short stacking energy: -29.369 Base-Backbone interact. energy: -0.001 local terms energy: -38.585948 where: bonds (distance) C4'-P energy: -9.003 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: 2.697 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -206.700889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.700889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.700889 (E_RNA) where: Base-Base interactions energy: -142.509 where: short stacking energy: -61.886 Base-Backbone interact. energy: -0.424 local terms energy: -64.637500 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -182.843420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.843420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.843420 (E_RNA) where: Base-Base interactions energy: -119.077 where: short stacking energy: -56.525 Base-Backbone interact. energy: -0.069 local terms energy: -63.697172 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -8.979 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -185.996654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.996654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.996654 (E_RNA) where: Base-Base interactions energy: -120.858 where: short stacking energy: -47.419 Base-Backbone interact. energy: 1.991 local terms energy: -67.130127 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -258.901348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.901348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.901348 (E_RNA) where: Base-Base interactions energy: -189.601 where: short stacking energy: -78.205 Base-Backbone interact. energy: -0.026 local terms energy: -69.274304 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -12.984 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -218.471491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.471491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.471491 (E_RNA) where: Base-Base interactions energy: -152.141 where: short stacking energy: -56.876 Base-Backbone interact. energy: -0.420 local terms energy: -66.009851 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -190.620012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.620012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.620012 (E_RNA) where: Base-Base interactions energy: -126.306 where: short stacking energy: -56.057 Base-Backbone interact. energy: -0.287 local terms energy: -64.026880 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -171.259959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.259959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.259959 (E_RNA) where: Base-Base interactions energy: -118.876 where: short stacking energy: -51.050 Base-Backbone interact. energy: 0.147 local terms energy: -52.757705 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -91.119001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.119001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.119001 (E_RNA) where: Base-Base interactions energy: -36.137 where: short stacking energy: -21.750 Base-Backbone interact. energy: -0.376 local terms energy: -56.593119 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -139.950615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.950615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.950615 (E_RNA) where: Base-Base interactions energy: -98.850 where: short stacking energy: -38.039 Base-Backbone interact. energy: -0.386 local terms energy: -40.715524 where: bonds (distance) C4'-P energy: -9.372 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -68.828127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.828127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.828127 (E_RNA) where: Base-Base interactions energy: -25.799 where: short stacking energy: -21.848 Base-Backbone interact. energy: 0.005 local terms energy: -43.214407 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -9.094 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -216.815302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.815302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.815302 (E_RNA) where: Base-Base interactions energy: -154.233 where: short stacking energy: -55.270 Base-Backbone interact. energy: -0.139 local terms energy: -63.005339 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -215.235373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.235373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.235373 (E_RNA) where: Base-Base interactions energy: -155.836 where: short stacking energy: -62.731 Base-Backbone interact. energy: -0.170 local terms energy: -59.229377 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -14.188 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: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -268.915172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.915172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.915172 (E_RNA) where: Base-Base interactions energy: -196.265 where: short stacking energy: -76.168 Base-Backbone interact. energy: -0.100 local terms energy: -72.549889 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -9.639 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -183.707346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.707346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.707346 (E_RNA) where: Base-Base interactions energy: -127.878 where: short stacking energy: -54.980 Base-Backbone interact. energy: -0.225 local terms energy: -55.628664 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -248.947851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.947851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.947851 (E_RNA) where: Base-Base interactions energy: -176.654 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.001 local terms energy: -72.293012 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -176.518065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.518065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.518065 (E_RNA) where: Base-Base interactions energy: -116.515 where: short stacking energy: -49.294 Base-Backbone interact. energy: -0.332 local terms energy: -59.671412 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -8.347 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -197.127690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.127690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.127690 (E_RNA) where: Base-Base interactions energy: -134.869 where: short stacking energy: -61.278 Base-Backbone interact. energy: -0.013 local terms energy: -63.082653 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -91.367438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.367438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.367438 (E_RNA) where: Base-Base interactions energy: -39.749 where: short stacking energy: -21.370 Base-Backbone interact. energy: -0.402 local terms energy: -51.216461 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -5.856 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -165.388712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.388712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.388712 (E_RNA) where: Base-Base interactions energy: -117.081 where: short stacking energy: -48.732 Base-Backbone interact. energy: -0.205 local terms energy: -48.102756 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -6.359 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -79.842943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.842943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.842943 (E_RNA) where: Base-Base interactions energy: -36.401 where: short stacking energy: -23.545 Base-Backbone interact. energy: -0.350 local terms energy: -44.354095 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -231.657317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.657317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.657317 (E_RNA) where: Base-Base interactions energy: -164.579 where: short stacking energy: -60.112 Base-Backbone interact. energy: -0.271 local terms energy: -66.807371 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -10.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -263.068831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.068831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.068831 (E_RNA) where: Base-Base interactions energy: -185.316 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.020 local terms energy: -78.157281 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -241.456729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.456729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.456729 (E_RNA) where: Base-Base interactions energy: -165.982 where: short stacking energy: -74.546 Base-Backbone interact. energy: -0.000 local terms energy: -75.473750 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -273.128920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.128920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.128920 (E_RNA) where: Base-Base interactions energy: -202.208 where: short stacking energy: -83.389 Base-Backbone interact. energy: -0.001 local terms energy: -72.285427 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -9.254 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -192.883428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.883428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.883428 (E_RNA) where: Base-Base interactions energy: -127.645 where: short stacking energy: -64.093 Base-Backbone interact. energy: 1.567 local terms energy: -69.512809 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -222.065584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.065584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.065584 (E_RNA) where: Base-Base interactions energy: -153.335 where: short stacking energy: -72.323 Base-Backbone interact. energy: -0.009 local terms energy: -69.816577 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -14.255 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: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -172.919647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.919647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.919647 (E_RNA) where: Base-Base interactions energy: -115.737 where: short stacking energy: -46.141 Base-Backbone interact. energy: -0.351 local terms energy: -56.831260 where: bonds (distance) C4'-P energy: -9.124 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -11.193 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -175.257763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.257763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.257763 (E_RNA) where: Base-Base interactions energy: -119.057 where: short stacking energy: -54.935 Base-Backbone interact. energy: -0.137 local terms energy: -56.063580 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -4.576 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -12.738 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -106.686268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.686268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.686268 (E_RNA) where: Base-Base interactions energy: -63.430 where: short stacking energy: -27.942 Base-Backbone interact. energy: -0.533 local terms energy: -42.723083 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -4.728 flat angles P-C4'-P energy: -8.372 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: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -74.065777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.065777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.065777 (E_RNA) where: Base-Base interactions energy: -33.080 where: short stacking energy: -23.097 Base-Backbone interact. energy: -0.054 local terms energy: -40.931919 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: 0.056 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: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -269.334033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.334033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.334033 (E_RNA) where: Base-Base interactions energy: -192.032 where: short stacking energy: -78.854 Base-Backbone interact. energy: -0.046 local terms energy: -79.406830 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -229.793838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.793838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.793838 (E_RNA) where: Base-Base interactions energy: -160.100 where: short stacking energy: -60.866 Base-Backbone interact. energy: 2.553 local terms energy: -72.246927 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -278.922938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.922938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.922938 (E_RNA) where: Base-Base interactions energy: -203.700 where: short stacking energy: -79.867 Base-Backbone interact. energy: -0.001 local terms energy: -75.222840 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -238.699558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.699558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.699558 (E_RNA) where: Base-Base interactions energy: -169.298 where: short stacking energy: -74.539 Base-Backbone interact. energy: -0.279 local terms energy: -70.238879 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -11.674 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -212.691339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.691339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.691339 (E_RNA) where: Base-Base interactions energy: -148.883 where: short stacking energy: -58.192 Base-Backbone interact. energy: -0.478 local terms energy: -64.321211 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -176.378311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.378311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.378311 (E_RNA) where: Base-Base interactions energy: -117.832 where: short stacking energy: -49.709 Base-Backbone interact. energy: -0.125 local terms energy: -58.420541 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -180.240801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.240801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.240801 (E_RNA) where: Base-Base interactions energy: -120.258 where: short stacking energy: -52.910 Base-Backbone interact. energy: -0.393 local terms energy: -59.590081 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -10.265 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: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -177.080628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.080628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.080628 (E_RNA) where: Base-Base interactions energy: -116.684 where: short stacking energy: -46.831 Base-Backbone interact. energy: -0.874 local terms energy: -60.369487 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -87.604775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.604775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.604775 (E_RNA) where: Base-Base interactions energy: -44.432 where: short stacking energy: -29.516 Base-Backbone interact. energy: 0.452 local terms energy: -43.624532 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -71.009110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.009110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.009110 (E_RNA) where: Base-Base interactions energy: -38.656 where: short stacking energy: -27.913 Base-Backbone interact. energy: -0.250 local terms energy: -33.869805 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -10.722 flat angles C4'-P-C4' energy: -8.840 flat angles P-C4'-P energy: -2.579 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: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -272.327105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.327105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.327105 (E_RNA) where: Base-Base interactions energy: -195.336 where: short stacking energy: -76.555 Base-Backbone interact. energy: -0.577 local terms energy: -78.245356 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -283.367829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.367829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.367829 (E_RNA) where: Base-Base interactions energy: -203.990 where: short stacking energy: -82.779 Base-Backbone interact. energy: -0.002 local terms energy: -79.701733 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -235.042124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.042124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.042124 (E_RNA) where: Base-Base interactions energy: -169.627 where: short stacking energy: -63.507 Base-Backbone interact. energy: -0.002 local terms energy: -65.412678 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -230.909299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.909299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.909299 (E_RNA) where: Base-Base interactions energy: -164.781 where: short stacking energy: -75.867 Base-Backbone interact. energy: -0.063 local terms energy: -67.616040 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -226.714771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.714771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.714771 (E_RNA) where: Base-Base interactions energy: -158.605 where: short stacking energy: -62.426 Base-Backbone interact. energy: -0.105 local terms energy: -69.296906 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -189.613577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.613577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.613577 (E_RNA) where: Base-Base interactions energy: -138.790 where: short stacking energy: -57.982 Base-Backbone interact. energy: -0.104 local terms energy: -52.596128 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -166.900013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.900013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.900013 (E_RNA) where: Base-Base interactions energy: -108.394 where: short stacking energy: -48.275 Base-Backbone interact. energy: -0.147 local terms energy: -58.358961 where: bonds (distance) C4'-P energy: -9.550 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -9.289 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -200.184428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.184428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.184428 (E_RNA) where: Base-Base interactions energy: -153.458 where: short stacking energy: -47.630 Base-Backbone interact. energy: -0.529 local terms energy: -46.261869 where: bonds (distance) C4'-P energy: -10.084 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -9.472 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -82.155318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.155318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.155318 (E_RNA) where: Base-Base interactions energy: -26.858 where: short stacking energy: -18.152 Base-Backbone interact. energy: -0.281 local terms energy: -56.599627 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -76.000591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.000591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.000591 (E_RNA) where: Base-Base interactions energy: -33.183 where: short stacking energy: -31.470 Base-Backbone interact. energy: 0.139 local terms energy: -43.747845 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -279.153333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.153333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.153333 (E_RNA) where: Base-Base interactions energy: -199.336 where: short stacking energy: -78.327 Base-Backbone interact. energy: -0.608 local terms energy: -79.209503 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -277.673119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.673119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.673119 (E_RNA) where: Base-Base interactions energy: -196.398 where: short stacking energy: -79.722 Base-Backbone interact. energy: -0.000 local terms energy: -81.275228 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -9.593 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: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -236.543606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.543606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.543606 (E_RNA) where: Base-Base interactions energy: -164.912 where: short stacking energy: -73.386 Base-Backbone interact. energy: -0.042 local terms energy: -74.097247 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -229.463077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.463077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.463077 (E_RNA) where: Base-Base interactions energy: -162.136 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.014 local terms energy: -69.494926 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -264.820349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.820349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.820349 (E_RNA) where: Base-Base interactions energy: -192.472 where: short stacking energy: -76.808 Base-Backbone interact. energy: -0.001 local terms energy: -72.347378 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -199.262033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.262033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.262033 (E_RNA) where: Base-Base interactions energy: -134.437 where: short stacking energy: -63.202 Base-Backbone interact. energy: -0.004 local terms energy: -64.821163 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -14.700 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -232.971146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.971146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.971146 (E_RNA) where: Base-Base interactions energy: -183.939 where: short stacking energy: -61.520 Base-Backbone interact. energy: -0.272 local terms energy: -48.760226 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -5.336 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -155.466171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.466171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.466171 (E_RNA) where: Base-Base interactions energy: -100.238 where: short stacking energy: -48.929 Base-Backbone interact. energy: -0.251 local terms energy: -57.450388 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -77.769207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.769207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.769207 (E_RNA) where: Base-Base interactions energy: -40.504 where: short stacking energy: -20.953 Base-Backbone interact. energy: -0.182 local terms energy: -37.953119 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: 1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -89.793705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.793705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.793705 (E_RNA) where: Base-Base interactions energy: -37.189 where: short stacking energy: -34.741 Base-Backbone interact. energy: -0.496 local terms energy: -52.108381 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -2.474 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: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -270.392688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.392688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.392688 (E_RNA) where: Base-Base interactions energy: -191.968 where: short stacking energy: -77.220 Base-Backbone interact. energy: -0.001 local terms energy: -78.423970 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -284.341977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.341977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.341977 (E_RNA) where: Base-Base interactions energy: -203.146 where: short stacking energy: -83.296 Base-Backbone interact. energy: -0.786 local terms energy: -80.410259 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -239.000804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.000804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.000804 (E_RNA) where: Base-Base interactions energy: -168.208 where: short stacking energy: -74.266 Base-Backbone interact. energy: -0.037 local terms energy: -71.395476 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -271.973440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.973440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.973440 (E_RNA) where: Base-Base interactions energy: -198.714 where: short stacking energy: -82.702 Base-Backbone interact. energy: -0.122 local terms energy: -73.137547 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -231.937497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.937497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.937497 (E_RNA) where: Base-Base interactions energy: -169.290 where: short stacking energy: -62.461 Base-Backbone interact. energy: 0.352 local terms energy: -62.999791 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -245.897081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.897081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.897081 (E_RNA) where: Base-Base interactions energy: -192.044 where: short stacking energy: -61.778 Base-Backbone interact. energy: -0.724 local terms energy: -53.400990 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -173.881662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.881662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.881662 (E_RNA) where: Base-Base interactions energy: -115.396 where: short stacking energy: -53.737 Base-Backbone interact. energy: -0.028 local terms energy: -58.458025 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -84.731332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.731332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.731332 (E_RNA) where: Base-Base interactions energy: -37.395 where: short stacking energy: -18.573 Base-Backbone interact. energy: -0.413 local terms energy: -47.935663 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -135.263381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.263381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.263381 (E_RNA) where: Base-Base interactions energy: -86.786 where: short stacking energy: -42.887 Base-Backbone interact. energy: -0.287 local terms energy: -48.317839 where: bonds (distance) C4'-P energy: -4.968 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -77.222310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.222310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.222310 (E_RNA) where: Base-Base interactions energy: -36.410 where: short stacking energy: -14.027 Base-Backbone interact. energy: 0.125 local terms energy: -40.937141 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: 1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -277.317392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.317392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.317392 (E_RNA) where: Base-Base interactions energy: -200.484 where: short stacking energy: -85.295 Base-Backbone interact. energy: -0.004 local terms energy: -77.255054 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -271.914113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.914113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.914113 (E_RNA) where: Base-Base interactions energy: -193.492 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.011 local terms energy: -78.411726 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -18.755 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: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -273.527931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.527931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.527931 (E_RNA) where: Base-Base interactions energy: -197.656 where: short stacking energy: -78.915 Base-Backbone interact. energy: -0.000 local terms energy: -75.871731 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -21.805 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -235.789563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.789563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.789563 (E_RNA) where: Base-Base interactions energy: -165.883 where: short stacking energy: -68.227 Base-Backbone interact. energy: -0.024 local terms energy: -69.882195 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -270.228722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.228722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.228722 (E_RNA) where: Base-Base interactions energy: -195.559 where: short stacking energy: -65.360 Base-Backbone interact. energy: -0.054 local terms energy: -74.615669 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -223.410223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.410223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.410223 (E_RNA) where: Base-Base interactions energy: -163.835 where: short stacking energy: -66.532 Base-Backbone interact. energy: -0.098 local terms energy: -59.476966 where: bonds (distance) C4'-P energy: -8.772 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -174.790696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.790696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.790696 (E_RNA) where: Base-Base interactions energy: -114.994 where: short stacking energy: -43.726 Base-Backbone interact. energy: -1.074 local terms energy: -59.176823 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -94.109315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.109315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.109315 (E_RNA) where: Base-Base interactions energy: -46.495 where: short stacking energy: -34.308 Base-Backbone interact. energy: -0.784 local terms energy: -51.303059 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -121.010210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.010210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.010210 (E_RNA) where: Base-Base interactions energy: -73.958 where: short stacking energy: -45.392 Base-Backbone interact. energy: 0.082 local terms energy: -47.134266 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -9.516 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -5.030 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: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -81.589238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.589238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.589238 (E_RNA) where: Base-Base interactions energy: -45.722 where: short stacking energy: -27.781 Base-Backbone interact. energy: -0.511 local terms energy: -39.403349 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -9.498 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: 1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -285.518087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.518087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.518087 (E_RNA) where: Base-Base interactions energy: -204.340 where: short stacking energy: -83.617 Base-Backbone interact. energy: -0.004 local terms energy: -81.173981 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -283.761727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.761727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.761727 (E_RNA) where: Base-Base interactions energy: -208.343 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.082 local terms energy: -75.337377 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -269.799186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.799186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.799186 (E_RNA) where: Base-Base interactions energy: -200.143 where: short stacking energy: -78.703 Base-Backbone interact. energy: -0.418 local terms energy: -69.237808 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -267.896202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.896202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.896202 (E_RNA) where: Base-Base interactions energy: -194.093 where: short stacking energy: -70.552 Base-Backbone interact. energy: -0.127 local terms energy: -73.676280 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -9.657 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -229.984979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.984979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.984979 (E_RNA) where: Base-Base interactions energy: -164.524 where: short stacking energy: -62.896 Base-Backbone interact. energy: -0.097 local terms energy: -66.903557 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -231.986093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.986093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.986093 (E_RNA) where: Base-Base interactions energy: -163.270 where: short stacking energy: -61.023 Base-Backbone interact. energy: -0.025 local terms energy: -70.091198 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -184.396719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.396719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.396719 (E_RNA) where: Base-Base interactions energy: -120.927 where: short stacking energy: -53.502 Base-Backbone interact. energy: -0.109 local terms energy: -63.361023 where: bonds (distance) C4'-P energy: -6.941 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -11.056 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: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -124.415092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.415092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.415092 (E_RNA) where: Base-Base interactions energy: -81.717 where: short stacking energy: -32.791 Base-Backbone interact. energy: -0.520 local terms energy: -42.177677 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -2.072 tors. eta vs tors. theta energy: 1.247 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: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -90.523368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.523368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.523368 (E_RNA) where: Base-Base interactions energy: -42.664 where: short stacking energy: -32.586 Base-Backbone interact. energy: 0.211 local terms energy: -48.070255 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -2.853 tors. eta vs tors. theta energy: -2.920 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: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -83.864068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.864068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.864068 (E_RNA) where: Base-Base interactions energy: -38.050 where: short stacking energy: -24.708 Base-Backbone interact. energy: -1.062 local terms energy: -45.100007 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: 1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -280.469609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.469609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.469609 (E_RNA) where: Base-Base interactions energy: -201.207 where: short stacking energy: -82.690 Base-Backbone interact. energy: -0.630 local terms energy: -79.075968 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -11.277 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: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -286.638713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.638713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.638713 (E_RNA) where: Base-Base interactions energy: -202.329 where: short stacking energy: -82.922 Base-Backbone interact. energy: -0.000 local terms energy: -84.309159 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -21.218 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: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -263.009194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.009194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.009194 (E_RNA) where: Base-Base interactions energy: -192.451 where: short stacking energy: -63.648 Base-Backbone interact. energy: 0.356 local terms energy: -70.937843 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -260.858321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.858321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.858321 (E_RNA) where: Base-Base interactions energy: -188.857 where: short stacking energy: -78.076 Base-Backbone interact. energy: -0.322 local terms energy: -71.919036 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -233.656690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.656690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.656690 (E_RNA) where: Base-Base interactions energy: -156.173 where: short stacking energy: -69.567 Base-Backbone interact. energy: -0.001 local terms energy: -77.702047 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -14.434 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: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -261.865094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.865094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.865094 (E_RNA) where: Base-Base interactions energy: -193.747 where: short stacking energy: -74.464 Base-Backbone interact. energy: -0.000 local terms energy: -68.760970 where: bonds (distance) C4'-P energy: -9.021 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -191.405783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.405783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.405783 (E_RNA) where: Base-Base interactions energy: -130.550 where: short stacking energy: -54.371 Base-Backbone interact. energy: -0.328 local terms energy: -60.527804 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -102.182827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.182827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.182827 (E_RNA) where: Base-Base interactions energy: -43.711 where: short stacking energy: -22.452 Base-Backbone interact. energy: -0.510 local terms energy: -57.995175 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -10.429 flat angles P-C4'-P energy: -12.435 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: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -144.412796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.412796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.412796 (E_RNA) where: Base-Base interactions energy: -98.478 where: short stacking energy: -29.818 Base-Backbone interact. energy: 0.285 local terms energy: -46.335301 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -73.263884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.263884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.263884 (E_RNA) where: Base-Base interactions energy: -28.877 where: short stacking energy: -25.759 Base-Backbone interact. energy: 0.242 local terms energy: -45.890806 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: 1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -284.312392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.312392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.312392 (E_RNA) where: Base-Base interactions energy: -199.600 where: short stacking energy: -82.018 Base-Backbone interact. energy: -0.001 local terms energy: -84.949484 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -280.554159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.554159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.554159 (E_RNA) where: Base-Base interactions energy: -200.292 where: short stacking energy: -82.676 Base-Backbone interact. energy: -0.001 local terms energy: -80.260816 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -262.408623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.408623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.408623 (E_RNA) where: Base-Base interactions energy: -198.563 where: short stacking energy: -65.990 Base-Backbone interact. energy: 0.303 local terms energy: -64.247399 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -260.746732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.746732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.746732 (E_RNA) where: Base-Base interactions energy: -194.327 where: short stacking energy: -79.353 Base-Backbone interact. energy: -0.004 local terms energy: -69.326413 where: bonds (distance) C4'-P energy: -8.804 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -252.322381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.322381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.322381 (E_RNA) where: Base-Base interactions energy: -183.222 where: short stacking energy: -73.309 Base-Backbone interact. energy: -0.301 local terms energy: -68.799940 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -17.654 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: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -260.561041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.561041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.561041 (E_RNA) where: Base-Base interactions energy: -186.310 where: short stacking energy: -72.180 Base-Backbone interact. energy: -0.000 local terms energy: -75.224118 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -190.105457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.105457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.105457 (E_RNA) where: Base-Base interactions energy: -122.964 where: short stacking energy: -41.712 Base-Backbone interact. energy: -0.281 local terms energy: -66.860055 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -8.448 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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -147.272333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.272333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.272333 (E_RNA) where: Base-Base interactions energy: -95.695 where: short stacking energy: -24.471 Base-Backbone interact. energy: -1.514 local terms energy: -50.063052 where: bonds (distance) C4'-P energy: -9.886 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -9.652 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -119.529346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.529346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.529346 (E_RNA) where: Base-Base interactions energy: -67.553 where: short stacking energy: -32.616 Base-Backbone interact. energy: -0.189 local terms energy: -51.798562 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -6.563 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: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -72.362225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.362225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.362225 (E_RNA) where: Base-Base interactions energy: -23.200 where: short stacking energy: -19.956 Base-Backbone interact. energy: -0.118 local terms energy: -49.674533 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -278.646487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.646487 (E_RNA) where: Base-Base interactions energy: -200.032 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.148 local terms energy: -79.620859 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -276.804456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.804456 (E_RNA) where: Base-Base interactions energy: -198.926 where: short stacking energy: -81.646 Base-Backbone interact. energy: -0.000 local terms energy: -77.877905 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -19.481 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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -265.578154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.578154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.578154 (E_RNA) where: Base-Base interactions energy: -194.212 where: short stacking energy: -69.001 Base-Backbone interact. energy: -0.102 local terms energy: -71.263627 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -16.358 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: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -258.832873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.832873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.832873 (E_RNA) where: Base-Base interactions energy: -183.034 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.087 local terms energy: -75.749910 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -270.013785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.013785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.013785 (E_RNA) where: Base-Base interactions energy: -195.546 where: short stacking energy: -79.917 Base-Backbone interact. energy: -0.238 local terms energy: -75.309575 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -272.967993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.967993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.967993 (E_RNA) where: Base-Base interactions energy: -195.790 where: short stacking energy: -81.423 Base-Backbone interact. energy: -0.002 local terms energy: -77.176055 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -174.497039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.497039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.497039 (E_RNA) where: Base-Base interactions energy: -121.613 where: short stacking energy: -55.004 Base-Backbone interact. energy: -0.400 local terms energy: -52.484515 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -157.142303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.142303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.142303 (E_RNA) where: Base-Base interactions energy: -105.435 where: short stacking energy: -40.447 Base-Backbone interact. energy: -0.609 local terms energy: -51.098535 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -252.085561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.085561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.085561 (E_RNA) where: Base-Base interactions energy: -181.272 where: short stacking energy: -70.921 Base-Backbone interact. energy: -0.000 local terms energy: -70.813557 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -10.633 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -76.625763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.625763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.625763 (E_RNA) where: Base-Base interactions energy: -32.907 where: short stacking energy: -20.086 Base-Backbone interact. energy: -0.055 local terms energy: -43.832369 where: bonds (distance) C4'-P energy: -8.659 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -276.333768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.333768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.333768 (E_RNA) where: Base-Base interactions energy: -199.335 where: short stacking energy: -79.340 Base-Backbone interact. energy: 0.778 local terms energy: -78.110300 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -267.954500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.954500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.954500 (E_RNA) where: Base-Base interactions energy: -197.259 where: short stacking energy: -72.364 Base-Backbone interact. energy: -0.110 local terms energy: -71.927532 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -278.048619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.048619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.048619 (E_RNA) where: Base-Base interactions energy: -201.458 where: short stacking energy: -83.712 Base-Backbone interact. energy: -0.000 local terms energy: -77.334005 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -266.913610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.913610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.913610 (E_RNA) where: Base-Base interactions energy: -194.669 where: short stacking energy: -80.716 Base-Backbone interact. energy: -0.001 local terms energy: -72.605334 where: bonds (distance) C4'-P energy: -8.272 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -259.050404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.050404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.050404 (E_RNA) where: Base-Base interactions energy: -189.674 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.130 local terms energy: -69.246756 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -266.940503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.940503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.940503 (E_RNA) where: Base-Base interactions energy: -189.441 where: short stacking energy: -73.505 Base-Backbone interact. energy: -0.000 local terms energy: -77.498976 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -171.104981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.104981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.104981 (E_RNA) where: Base-Base interactions energy: -111.628 where: short stacking energy: -45.637 Base-Backbone interact. energy: 0.655 local terms energy: -62.239112 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -257.481530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.481530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.481530 (E_RNA) where: Base-Base interactions energy: -187.893 where: short stacking energy: -71.976 Base-Backbone interact. energy: -0.016 local terms energy: -69.711363 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -9.347 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -11.130 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: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -126.786981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.786981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.786981 (E_RNA) where: Base-Base interactions energy: -82.682 where: short stacking energy: -28.453 Base-Backbone interact. energy: 1.430 local terms energy: -46.125048 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -6.504 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -115.722516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.722516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.722516 (E_RNA) where: Base-Base interactions energy: -78.259 where: short stacking energy: -34.544 Base-Backbone interact. energy: -0.738 local terms energy: -37.692301 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -8.758 flat angles P-C4'-P energy: -1.929 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -274.841287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.841287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.841287 (E_RNA) where: Base-Base interactions energy: -201.224 where: short stacking energy: -71.459 Base-Backbone interact. energy: -0.230 local terms energy: -74.411113 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -273.011044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.011044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.011044 (E_RNA) where: Base-Base interactions energy: -197.465 where: short stacking energy: -78.057 Base-Backbone interact. energy: -0.246 local terms energy: -76.744926 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -11.088 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: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -274.105449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.105449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.105449 (E_RNA) where: Base-Base interactions energy: -196.449 where: short stacking energy: -80.834 Base-Backbone interact. energy: -0.786 local terms energy: -78.074014 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -11.167 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: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -268.036431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.036431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.036431 (E_RNA) where: Base-Base interactions energy: -194.714 where: short stacking energy: -78.668 Base-Backbone interact. energy: 0.345 local terms energy: -73.666657 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -11.822 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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -268.572471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.572471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.572471 (E_RNA) where: Base-Base interactions energy: -188.780 where: short stacking energy: -74.986 Base-Backbone interact. energy: -0.000 local terms energy: -79.791975 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -20.365 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -266.005441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.005441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.005441 (E_RNA) where: Base-Base interactions energy: -195.178 where: short stacking energy: -75.767 Base-Backbone interact. energy: -0.000 local terms energy: -70.826548 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -264.010128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.010128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.010128 (E_RNA) where: Base-Base interactions energy: -194.366 where: short stacking energy: -76.246 Base-Backbone interact. energy: -0.001 local terms energy: -69.642955 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -10.032 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -173.528751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.528751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.528751 (E_RNA) where: Base-Base interactions energy: -109.132 where: short stacking energy: -51.214 Base-Backbone interact. energy: -0.332 local terms energy: -64.065237 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -167.617783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.617783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.617783 (E_RNA) where: Base-Base interactions energy: -116.123 where: short stacking energy: -40.134 Base-Backbone interact. energy: -0.063 local terms energy: -51.431792 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -127.762156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.762156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.762156 (E_RNA) where: Base-Base interactions energy: -74.889 where: short stacking energy: -27.600 Base-Backbone interact. energy: -0.148 local terms energy: -53.915102 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -6.999 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -275.879234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.879234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.879234 (E_RNA) where: Base-Base interactions energy: -211.207 where: short stacking energy: -73.424 Base-Backbone interact. energy: -0.030 local terms energy: -64.700385 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -9.871 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -280.883266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.883266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.883266 (E_RNA) where: Base-Base interactions energy: -203.725 where: short stacking energy: -81.793 Base-Backbone interact. energy: -0.000 local terms energy: -77.666784 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -283.021622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.021622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.021622 (E_RNA) where: Base-Base interactions energy: -206.459 where: short stacking energy: -83.723 Base-Backbone interact. energy: -0.122 local terms energy: -76.897078 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -12.199 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: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -269.810315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.810315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.810315 (E_RNA) where: Base-Base interactions energy: -196.240 where: short stacking energy: -77.460 Base-Backbone interact. energy: -0.002 local terms energy: -73.569137 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -21.858 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: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -268.767152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.767152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.767152 (E_RNA) where: Base-Base interactions energy: -194.650 where: short stacking energy: -79.496 Base-Backbone interact. energy: -0.001 local terms energy: -74.618524 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -266.623907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.623907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.623907 (E_RNA) where: Base-Base interactions energy: -189.155 where: short stacking energy: -78.160 Base-Backbone interact. energy: -0.000 local terms energy: -77.709206 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -14.283 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: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -260.260718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.260718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.260718 (E_RNA) where: Base-Base interactions energy: -190.087 where: short stacking energy: -75.044 Base-Backbone interact. energy: -0.001 local terms energy: -70.172667 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -167.845208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.845208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.845208 (E_RNA) where: Base-Base interactions energy: -113.403 where: short stacking energy: -47.729 Base-Backbone interact. energy: -0.157 local terms energy: -54.285517 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -174.876717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.876717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.876717 (E_RNA) where: Base-Base interactions energy: -112.989 where: short stacking energy: -46.891 Base-Backbone interact. energy: -0.296 local terms energy: -61.591558 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -140.802773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.802773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.802773 (E_RNA) where: Base-Base interactions energy: -79.782 where: short stacking energy: -36.066 Base-Backbone interact. energy: -0.063 local terms energy: -62.509827 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -11.363 flat angles P-C4'-P energy: -7.331 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: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -285.118536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.118536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.118536 (E_RNA) where: Base-Base interactions energy: -203.129 where: short stacking energy: -81.482 Base-Backbone interact. energy: -0.000 local terms energy: -82.404808 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -266.070688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.070688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.070688 (E_RNA) where: Base-Base interactions energy: -193.781 where: short stacking energy: -67.350 Base-Backbone interact. energy: -0.100 local terms energy: -72.190029 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -273.830518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.830518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.830518 (E_RNA) where: Base-Base interactions energy: -200.912 where: short stacking energy: -81.198 Base-Backbone interact. energy: -0.001 local terms energy: -73.325579 where: bonds (distance) C4'-P energy: -10.084 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -11.776 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: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -271.702019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.702019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.702019 (E_RNA) where: Base-Base interactions energy: -193.479 where: short stacking energy: -81.350 Base-Backbone interact. energy: -0.002 local terms energy: -78.790545 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -270.776072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.776072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.776072 (E_RNA) where: Base-Base interactions energy: -197.128 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.000 local terms energy: -73.647547 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -22.443 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -265.990789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.990789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.990789 (E_RNA) where: Base-Base interactions energy: -193.607 where: short stacking energy: -81.272 Base-Backbone interact. energy: 0.773 local terms energy: -73.157095 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -178.332732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.332732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.332732 (E_RNA) where: Base-Base interactions energy: -126.403 where: short stacking energy: -51.462 Base-Backbone interact. energy: -0.266 local terms energy: -52.516275 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -260.677622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.677622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.677622 (E_RNA) where: Base-Base interactions energy: -187.476 where: short stacking energy: -80.531 Base-Backbone interact. energy: -0.000 local terms energy: -74.587573 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -174.103697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.103697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.103697 (E_RNA) where: Base-Base interactions energy: -122.288 where: short stacking energy: -48.252 Base-Backbone interact. energy: -0.098 local terms energy: -52.440078 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -159.677049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.677049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.677049 (E_RNA) where: Base-Base interactions energy: -100.713 where: short stacking energy: -42.600 Base-Backbone interact. energy: -0.290 local terms energy: -59.091578 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -282.898571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.898571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.898571 (E_RNA) where: Base-Base interactions energy: -200.918 where: short stacking energy: -82.759 Base-Backbone interact. energy: -0.280 local terms energy: -82.732293 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -275.100911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.100911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.100911 (E_RNA) where: Base-Base interactions energy: -193.486 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.002 local terms energy: -82.616997 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -264.734406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.734406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.734406 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.100 local terms energy: -67.767351 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -13.754 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: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -274.558974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.558974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.558974 (E_RNA) where: Base-Base interactions energy: -191.411 where: short stacking energy: -74.152 Base-Backbone interact. energy: -0.000 local terms energy: -83.147623 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -271.046100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.046100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.046100 (E_RNA) where: Base-Base interactions energy: -193.217 where: short stacking energy: -75.678 Base-Backbone interact. energy: -0.000 local terms energy: -77.829013 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -265.482552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.482552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.482552 (E_RNA) where: Base-Base interactions energy: -192.952 where: short stacking energy: -79.718 Base-Backbone interact. energy: -0.001 local terms energy: -73.645558 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -23.319 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: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -172.854534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.854534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.854534 (E_RNA) where: Base-Base interactions energy: -110.470 where: short stacking energy: -50.657 Base-Backbone interact. energy: -0.164 local terms energy: -62.220370 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -241.413983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.413983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.413983 (E_RNA) where: Base-Base interactions energy: -169.556 where: short stacking energy: -73.471 Base-Backbone interact. energy: -0.003 local terms energy: -71.854874 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -177.508843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.508843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.508843 (E_RNA) where: Base-Base interactions energy: -133.425 where: short stacking energy: -42.775 Base-Backbone interact. energy: -0.359 local terms energy: -45.232633 where: bonds (distance) C4'-P energy: -1.104 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -161.231509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.231509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.231509 (E_RNA) where: Base-Base interactions energy: -103.093 where: short stacking energy: -41.981 Base-Backbone interact. energy: -0.253 local terms energy: -57.885965 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -10.530 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: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -280.194415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.194415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.194415 (E_RNA) where: Base-Base interactions energy: -199.583 where: short stacking energy: -82.066 Base-Backbone interact. energy: -0.000 local terms energy: -81.264462 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -11.139 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: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -282.243838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.243838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.243838 (E_RNA) where: Base-Base interactions energy: -202.430 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.003 local terms energy: -79.811733 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -275.043892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.043892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.043892 (E_RNA) where: Base-Base interactions energy: -197.074 where: short stacking energy: -82.857 Base-Backbone interact. energy: -0.279 local terms energy: -79.239510 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -21.703 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: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -263.707344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.707344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.707344 (E_RNA) where: Base-Base interactions energy: -199.965 where: short stacking energy: -69.956 Base-Backbone interact. energy: -0.100 local terms energy: -63.641657 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -263.911493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.911493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.911493 (E_RNA) where: Base-Base interactions energy: -192.119 where: short stacking energy: -81.946 Base-Backbone interact. energy: -0.148 local terms energy: -71.644273 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -256.241767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.241767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.241767 (E_RNA) where: Base-Base interactions energy: -184.050 where: short stacking energy: -75.935 Base-Backbone interact. energy: -0.656 local terms energy: -72.050335 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -262.858176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.858176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.858176 (E_RNA) where: Base-Base interactions energy: -193.340 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.256 local terms energy: -69.262003 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -181.930535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.930535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.930535 (E_RNA) where: Base-Base interactions energy: -130.692 where: short stacking energy: -48.633 Base-Backbone interact. energy: -0.338 local terms energy: -50.899803 where: bonds (distance) C4'-P energy: -4.574 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -10.327 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -152.508572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.508572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.508572 (E_RNA) where: Base-Base interactions energy: -114.298 where: short stacking energy: -46.739 Base-Backbone interact. energy: -0.168 local terms energy: -38.042150 where: bonds (distance) C4'-P energy: -3.540 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -247.017229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.017229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.017229 (E_RNA) where: Base-Base interactions energy: -171.473 where: short stacking energy: -68.485 Base-Backbone interact. energy: -0.001 local terms energy: -75.543696 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -11.682 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: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -281.914116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.914116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.914116 (E_RNA) where: Base-Base interactions energy: -199.314 where: short stacking energy: -81.582 Base-Backbone interact. energy: -0.291 local terms energy: -82.594032 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -279.281532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.281532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.281532 (E_RNA) where: Base-Base interactions energy: -199.977 where: short stacking energy: -83.602 Base-Backbone interact. energy: -0.280 local terms energy: -79.023972 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -276.190698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.190698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.190698 (E_RNA) where: Base-Base interactions energy: -201.882 where: short stacking energy: -80.194 Base-Backbone interact. energy: -0.000 local terms energy: -75.820881 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -275.608349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.608349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.608349 (E_RNA) where: Base-Base interactions energy: -197.499 where: short stacking energy: -77.518 Base-Backbone interact. energy: -0.001 local terms energy: -78.108372 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -257.170221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.170221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.170221 (E_RNA) where: Base-Base interactions energy: -190.646 where: short stacking energy: -65.758 Base-Backbone interact. energy: -0.252 local terms energy: -66.271922 where: bonds (distance) C4'-P energy: -7.087 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -13.518 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: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -266.106136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.106136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.106136 (E_RNA) where: Base-Base interactions energy: -192.314 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.001 local terms energy: -73.790643 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -261.488881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.488881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.488881 (E_RNA) where: Base-Base interactions energy: -189.138 where: short stacking energy: -76.126 Base-Backbone interact. energy: -0.279 local terms energy: -72.071703 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -10.284 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -189.811088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.811088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.811088 (E_RNA) where: Base-Base interactions energy: -129.003 where: short stacking energy: -54.072 Base-Backbone interact. energy: 0.050 local terms energy: -60.902008 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -190.114367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.114367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.114367 (E_RNA) where: Base-Base interactions energy: -127.903 where: short stacking energy: -52.250 Base-Backbone interact. energy: -0.250 local terms energy: -62.494547 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -248.014876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.014876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.014876 (E_RNA) where: Base-Base interactions energy: -181.606 where: short stacking energy: -71.456 Base-Backbone interact. energy: -0.000 local terms energy: -68.102264 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -7.349 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -280.616802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.616802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.616802 (E_RNA) where: Base-Base interactions energy: -199.666 where: short stacking energy: -84.060 Base-Backbone interact. energy: -0.001 local terms energy: -81.533225 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -276.265135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.265135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.265135 (E_RNA) where: Base-Base interactions energy: -205.963 where: short stacking energy: -84.897 Base-Backbone interact. energy: -0.575 local terms energy: -69.726911 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -279.142102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.142102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.142102 (E_RNA) where: Base-Base interactions energy: -201.510 where: short stacking energy: -79.567 Base-Backbone interact. energy: -0.001 local terms energy: -77.630612 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -273.247373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.247373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.247373 (E_RNA) where: Base-Base interactions energy: -197.706 where: short stacking energy: -78.732 Base-Backbone interact. energy: -0.000 local terms energy: -76.039110 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -269.364660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.364660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.364660 (E_RNA) where: Base-Base interactions energy: -198.159 where: short stacking energy: -81.207 Base-Backbone interact. energy: -0.122 local terms energy: -71.162404 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -254.273147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.273147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.273147 (E_RNA) where: Base-Base interactions energy: -187.862 where: short stacking energy: -60.890 Base-Backbone interact. energy: -0.080 local terms energy: -66.427182 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -254.166512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.166512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.166512 (E_RNA) where: Base-Base interactions energy: -186.340 where: short stacking energy: -74.797 Base-Backbone interact. energy: -0.001 local terms energy: -67.825717 where: bonds (distance) C4'-P energy: -5.389 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -184.119814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.119814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.119814 (E_RNA) where: Base-Base interactions energy: -128.474 where: short stacking energy: -47.548 Base-Backbone interact. energy: -0.639 local terms energy: -55.007422 where: bonds (distance) C4'-P energy: -9.698 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -6.504 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: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -180.700347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.700347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.700347 (E_RNA) where: Base-Base interactions energy: -121.535 where: short stacking energy: -51.998 Base-Backbone interact. energy: -0.063 local terms energy: -59.102570 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -9.000 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -12.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -127.148428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.148428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.148428 (E_RNA) where: Base-Base interactions energy: -81.269 where: short stacking energy: -31.399 Base-Backbone interact. energy: -0.212 local terms energy: -45.667293 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -4.260 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -280.436504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.436504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.436504 (E_RNA) where: Base-Base interactions energy: -206.594 where: short stacking energy: -84.593 Base-Backbone interact. energy: -0.289 local terms energy: -73.553337 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -20.256 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -276.727939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.727939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.727939 (E_RNA) where: Base-Base interactions energy: -197.067 where: short stacking energy: -79.706 Base-Backbone interact. energy: -0.000 local terms energy: -79.660635 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -278.964408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.964408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.964408 (E_RNA) where: Base-Base interactions energy: -205.873 where: short stacking energy: -82.515 Base-Backbone interact. energy: -0.004 local terms energy: -73.912947 where: bonds (distance) C4'-P energy: -9.036 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -269.982656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.982656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.982656 (E_RNA) where: Base-Base interactions energy: -190.907 where: short stacking energy: -76.743 Base-Backbone interact. energy: -0.272 local terms energy: -78.803939 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -270.768966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.768966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.768966 (E_RNA) where: Base-Base interactions energy: -198.482 where: short stacking energy: -79.624 Base-Backbone interact. energy: -0.407 local terms energy: -71.880207 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -257.108465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.108465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.108465 (E_RNA) where: Base-Base interactions energy: -188.097 where: short stacking energy: -63.796 Base-Backbone interact. energy: -0.090 local terms energy: -68.921772 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -261.151094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.151094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.151094 (E_RNA) where: Base-Base interactions energy: -189.360 where: short stacking energy: -79.154 Base-Backbone interact. energy: -0.000 local terms energy: -72.311410 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -193.565136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.565136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.565136 (E_RNA) where: Base-Base interactions energy: -131.912 where: short stacking energy: -51.659 Base-Backbone interact. energy: -0.349 local terms energy: -61.521977 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -179.009520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.009520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.009520 (E_RNA) where: Base-Base interactions energy: -127.053 where: short stacking energy: -53.923 Base-Backbone interact. energy: -0.368 local terms energy: -52.932517 where: bonds (distance) C4'-P energy: -6.154 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -11.127 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: 25 Temperature: 1.350000 Total energy: -169.978094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.978094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.978094 (E_RNA) where: Base-Base interactions energy: -111.252 where: short stacking energy: -47.795 Base-Backbone interact. energy: -0.015 local terms energy: -60.429476 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -283.288683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.288683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.288683 (E_RNA) where: Base-Base interactions energy: -205.248 where: short stacking energy: -86.759 Base-Backbone interact. energy: -0.000 local terms energy: -79.083785 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -278.696583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.696583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.696583 (E_RNA) where: Base-Base interactions energy: -200.892 where: short stacking energy: -81.827 Base-Backbone interact. energy: -0.000 local terms energy: -78.504899 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -273.787449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.787449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.787449 (E_RNA) where: Base-Base interactions energy: -195.993 where: short stacking energy: -80.678 Base-Backbone interact. energy: -0.000 local terms energy: -77.794648 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -21.826 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -274.894986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.894986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.894986 (E_RNA) where: Base-Base interactions energy: -197.579 where: short stacking energy: -86.479 Base-Backbone interact. energy: -0.819 local terms energy: -76.739390 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -253.259372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.259372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.259372 (E_RNA) where: Base-Base interactions energy: -188.809 where: short stacking energy: -68.693 Base-Backbone interact. energy: -0.060 local terms energy: -66.610065 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -266.277473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.277473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.277473 (E_RNA) where: Base-Base interactions energy: -193.150 where: short stacking energy: -76.965 Base-Backbone interact. energy: -0.172 local terms energy: -74.712886 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -271.816529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.816529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.816529 (E_RNA) where: Base-Base interactions energy: -194.819 where: short stacking energy: -76.878 Base-Backbone interact. energy: -0.165 local terms energy: -76.832607 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -236.016091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.016091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.016091 (E_RNA) where: Base-Base interactions energy: -175.024 where: short stacking energy: -72.788 Base-Backbone interact. energy: -0.020 local terms energy: -61.674660 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -156.635394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.635394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.635394 (E_RNA) where: Base-Base interactions energy: -98.206 where: short stacking energy: -33.744 Base-Backbone interact. energy: -0.799 local terms energy: -57.630409 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -187.055156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.055156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.055156 (E_RNA) where: Base-Base interactions energy: -131.505 where: short stacking energy: -57.197 Base-Backbone interact. energy: -0.715 local terms energy: -59.388897 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -10.117 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -283.545163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.545163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.545163 (E_RNA) where: Base-Base interactions energy: -200.859 where: short stacking energy: -84.220 Base-Backbone interact. energy: -0.289 local terms energy: -82.396877 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -281.632700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.632700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.632700 (E_RNA) where: Base-Base interactions energy: -198.058 where: short stacking energy: -80.130 Base-Backbone interact. energy: -0.000 local terms energy: -84.703531 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.035 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: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -278.871573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.871573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.871573 (E_RNA) where: Base-Base interactions energy: -195.961 where: short stacking energy: -82.449 Base-Backbone interact. energy: -0.000 local terms energy: -83.301404 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -260.417623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.417623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.417623 (E_RNA) where: Base-Base interactions energy: -188.272 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.133 local terms energy: -72.012347 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -9.538 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: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -271.810747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.810747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.810747 (E_RNA) where: Base-Base interactions energy: -194.189 where: short stacking energy: -83.384 Base-Backbone interact. energy: -0.290 local terms energy: -77.890388 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -271.652548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.652548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.652548 (E_RNA) where: Base-Base interactions energy: -195.545 where: short stacking energy: -81.569 Base-Backbone interact. energy: -0.001 local terms energy: -76.106497 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -9.458 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -268.080788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.080788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.080788 (E_RNA) where: Base-Base interactions energy: -194.929 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.000 local terms energy: -73.424779 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -8.052 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: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -258.391805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.391805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.391805 (E_RNA) where: Base-Base interactions energy: -195.419 where: short stacking energy: -79.340 Base-Backbone interact. energy: -0.000 local terms energy: -62.971991 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -8.704 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -172.995831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.995831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.995831 (E_RNA) where: Base-Base interactions energy: -125.161 where: short stacking energy: -43.675 Base-Backbone interact. energy: -0.400 local terms energy: -48.487039 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -10.344 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -5.220 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: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -173.815435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.815435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.815435 (E_RNA) where: Base-Base interactions energy: -117.012 where: short stacking energy: -50.562 Base-Backbone interact. energy: -0.485 local terms energy: -56.318469 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -10.032 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -11.441 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: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -282.907488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.907488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.907488 (E_RNA) where: Base-Base interactions energy: -201.372 where: short stacking energy: -82.041 Base-Backbone interact. energy: -0.000 local terms energy: -81.545282 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -283.140750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.140750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.140750 (E_RNA) where: Base-Base interactions energy: -195.831 where: short stacking energy: -80.416 Base-Backbone interact. energy: -0.000 local terms energy: -87.309534 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -264.331369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.331369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.331369 (E_RNA) where: Base-Base interactions energy: -193.830 where: short stacking energy: -66.929 Base-Backbone interact. energy: -0.978 local terms energy: -69.524062 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -271.902615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.902615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.902615 (E_RNA) where: Base-Base interactions energy: -194.612 where: short stacking energy: -79.815 Base-Backbone interact. energy: -0.000 local terms energy: -77.290714 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -20.972 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: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -268.330753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.330753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.330753 (E_RNA) where: Base-Base interactions energy: -196.812 where: short stacking energy: -78.640 Base-Backbone interact. energy: -0.000 local terms energy: -71.714120 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -8.558 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: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -274.883231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.883231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.883231 (E_RNA) where: Base-Base interactions energy: -195.555 where: short stacking energy: -77.001 Base-Backbone interact. energy: -0.000 local terms energy: -81.413922 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -22.923 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: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -270.382630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.382630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.382630 (E_RNA) where: Base-Base interactions energy: -190.133 where: short stacking energy: -72.098 Base-Backbone interact. energy: -0.010 local terms energy: -80.239967 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -262.268552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.268552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.268552 (E_RNA) where: Base-Base interactions energy: -196.549 where: short stacking energy: -79.435 Base-Backbone interact. energy: -0.000 local terms energy: -69.494403 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.775 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -181.316521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.316521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.316521 (E_RNA) where: Base-Base interactions energy: -132.398 where: short stacking energy: -57.580 Base-Backbone interact. energy: -0.186 local terms energy: -48.732711 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -5.062 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -12.148 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: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -160.651395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.651395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.651395 (E_RNA) where: Base-Base interactions energy: -106.737 where: short stacking energy: -54.545 Base-Backbone interact. energy: -0.002 local terms energy: -55.123374 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -281.965228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.965228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.965228 (E_RNA) where: Base-Base interactions energy: -202.487 where: short stacking energy: -82.143 Base-Backbone interact. energy: -0.000 local terms energy: -80.404111 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -270.680605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.680605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.680605 (E_RNA) where: Base-Base interactions energy: -197.664 where: short stacking energy: -68.737 Base-Backbone interact. energy: -0.100 local terms energy: -72.916549 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -17.457 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -274.770207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.770207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.770207 (E_RNA) where: Base-Base interactions energy: -195.071 where: short stacking energy: -81.226 Base-Backbone interact. energy: -0.197 local terms energy: -80.564985 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -277.963939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.963939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.963939 (E_RNA) where: Base-Base interactions energy: -198.340 where: short stacking energy: -80.411 Base-Backbone interact. energy: -0.001 local terms energy: -79.623675 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -267.434727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.434727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.434727 (E_RNA) where: Base-Base interactions energy: -194.331 where: short stacking energy: -80.431 Base-Backbone interact. energy: -0.000 local terms energy: -73.104147 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -275.566123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.566123 (E_RNA) where: Base-Base interactions energy: -200.253 where: short stacking energy: -81.678 Base-Backbone interact. energy: -0.000 local terms energy: -75.689424 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -263.701358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.701358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.701358 (E_RNA) where: Base-Base interactions energy: -189.460 where: short stacking energy: -78.650 Base-Backbone interact. energy: -0.001 local terms energy: -75.432538 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -19.075 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: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -259.712147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.712147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.712147 (E_RNA) where: Base-Base interactions energy: -191.899 where: short stacking energy: -77.115 Base-Backbone interact. energy: -0.001 local terms energy: -69.747763 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -7.863 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -177.773337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.773337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.773337 (E_RNA) where: Base-Base interactions energy: -124.386 where: short stacking energy: -52.301 Base-Backbone interact. energy: 0.241 local terms energy: -56.518474 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -10.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -175.462313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.462313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.462313 (E_RNA) where: Base-Base interactions energy: -120.650 where: short stacking energy: -45.767 Base-Backbone interact. energy: -0.804 local terms energy: -54.008214 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -8.090 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: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -276.924788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.924788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.924788 (E_RNA) where: Base-Base interactions energy: -196.303 where: short stacking energy: -80.095 Base-Backbone interact. energy: -0.000 local terms energy: -80.621588 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -270.804976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.804976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.804976 (E_RNA) where: Base-Base interactions energy: -197.505 where: short stacking energy: -69.777 Base-Backbone interact. energy: -0.353 local terms energy: -72.946930 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -273.160882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.160882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.160882 (E_RNA) where: Base-Base interactions energy: -196.952 where: short stacking energy: -78.265 Base-Backbone interact. energy: -0.280 local terms energy: -79.628386 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -264.645399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.645399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.645399 (E_RNA) where: Base-Base interactions energy: -192.610 where: short stacking energy: -77.996 Base-Backbone interact. energy: -0.000 local terms energy: -73.122681 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -278.659826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.659826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.659826 (E_RNA) where: Base-Base interactions energy: -196.268 where: short stacking energy: -81.066 Base-Backbone interact. energy: -0.000 local terms energy: -82.391569 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -266.090632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.090632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.090632 (E_RNA) where: Base-Base interactions energy: -192.216 where: short stacking energy: -78.771 Base-Backbone interact. energy: -0.289 local terms energy: -76.218227 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -11.832 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: 2.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -273.880271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.880271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.880271 (E_RNA) where: Base-Base interactions energy: -194.551 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.156 local terms energy: -80.091092 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -259.513006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.513006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.513006 (E_RNA) where: Base-Base interactions energy: -189.775 where: short stacking energy: -74.477 Base-Backbone interact. energy: -0.282 local terms energy: -70.028562 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -220.960175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.960175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.960175 (E_RNA) where: Base-Base interactions energy: -156.248 where: short stacking energy: -65.603 Base-Backbone interact. energy: -0.697 local terms energy: -64.720106 where: bonds (distance) C4'-P energy: -10.294 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -166.319750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.319750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.319750 (E_RNA) where: Base-Base interactions energy: -115.534 where: short stacking energy: -49.397 Base-Backbone interact. energy: -0.367 local terms energy: -51.853787 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -10.775 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: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -279.742584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.742584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.742584 (E_RNA) where: Base-Base interactions energy: -200.610 where: short stacking energy: -79.895 Base-Backbone interact. energy: -0.002 local terms energy: -79.130952 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -19.557 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -281.516382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.516382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.516382 (E_RNA) where: Base-Base interactions energy: -200.809 where: short stacking energy: -81.092 Base-Backbone interact. energy: -0.002 local terms energy: -81.929721 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -261.075151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.075151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.075151 (E_RNA) where: Base-Base interactions energy: -195.141 where: short stacking energy: -72.131 Base-Backbone interact. energy: -0.102 local terms energy: -65.831535 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -271.497157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.497157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.497157 (E_RNA) where: Base-Base interactions energy: -195.668 where: short stacking energy: -80.704 Base-Backbone interact. energy: -0.000 local terms energy: -75.946061 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -270.122131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.122131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.122131 (E_RNA) where: Base-Base interactions energy: -199.857 where: short stacking energy: -81.385 Base-Backbone interact. energy: -0.002 local terms energy: -71.428786 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -266.088600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.088600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.088600 (E_RNA) where: Base-Base interactions energy: -192.924 where: short stacking energy: -79.163 Base-Backbone interact. energy: -0.000 local terms energy: -73.164147 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -263.517968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.517968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.517968 (E_RNA) where: Base-Base interactions energy: -185.486 where: short stacking energy: -73.837 Base-Backbone interact. energy: -0.001 local terms energy: -78.031371 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -263.354340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.354340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.354340 (E_RNA) where: Base-Base interactions energy: -192.356 where: short stacking energy: -80.026 Base-Backbone interact. energy: -0.004 local terms energy: -71.139123 where: bonds (distance) C4'-P energy: -8.282 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -223.240036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.240036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.240036 (E_RNA) where: Base-Base interactions energy: -154.733 where: short stacking energy: -61.259 Base-Backbone interact. energy: -1.023 local terms energy: -67.484499 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -15.471 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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -160.765267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.765267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.765267 (E_RNA) where: Base-Base interactions energy: -110.504 where: short stacking energy: -47.629 Base-Backbone interact. energy: -0.019 local terms energy: -50.505252 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -2.311 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -281.187043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.187043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.187043 (E_RNA) where: Base-Base interactions energy: -201.751 where: short stacking energy: -80.248 Base-Backbone interact. energy: -0.005 local terms energy: -79.998229 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -278.729438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.729438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.729438 (E_RNA) where: Base-Base interactions energy: -204.374 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.122 local terms energy: -75.033802 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -273.619009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.619009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.619009 (E_RNA) where: Base-Base interactions energy: -196.211 where: short stacking energy: -79.572 Base-Backbone interact. energy: -0.000 local terms energy: -77.407910 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -10.142 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: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -265.462178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.462178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.462178 (E_RNA) where: Base-Base interactions energy: -188.885 where: short stacking energy: -64.725 Base-Backbone interact. energy: -0.099 local terms energy: -76.478846 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -16.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -271.072801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.072801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.072801 (E_RNA) where: Base-Base interactions energy: -197.309 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.001 local terms energy: -73.762643 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -10.804 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -21.402 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -263.906405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.906405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.906405 (E_RNA) where: Base-Base interactions energy: -193.944 where: short stacking energy: -80.909 Base-Backbone interact. energy: -0.001 local terms energy: -70.557035 where: bonds (distance) C4'-P energy: -10.486 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -20.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -263.956199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.956199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.956199 (E_RNA) where: Base-Base interactions energy: -185.126 where: short stacking energy: -73.218 Base-Backbone interact. energy: -0.485 local terms energy: -78.934134 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -256.185443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.185443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.185443 (E_RNA) where: Base-Base interactions energy: -181.078 where: short stacking energy: -73.298 Base-Backbone interact. energy: -0.000 local terms energy: -75.107031 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -20.860 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -209.779740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.779740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.779740 (E_RNA) where: Base-Base interactions energy: -146.460 where: short stacking energy: -62.813 Base-Backbone interact. energy: 0.185 local terms energy: -63.504918 where: bonds (distance) C4'-P energy: -9.603 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -9.618 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: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -150.496817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.496817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.496817 (E_RNA) where: Base-Base interactions energy: -101.170 where: short stacking energy: -47.081 Base-Backbone interact. energy: -0.410 local terms energy: -48.916996 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -280.122755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.122755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.122755 (E_RNA) where: Base-Base interactions energy: -196.992 where: short stacking energy: -81.313 Base-Backbone interact. energy: -0.001 local terms energy: -83.578566 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -280.776408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.776408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.776408 (E_RNA) where: Base-Base interactions energy: -199.192 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.001 local terms energy: -81.583528 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -274.672360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.672360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.672360 (E_RNA) where: Base-Base interactions energy: -194.772 where: short stacking energy: -76.658 Base-Backbone interact. energy: -0.002 local terms energy: -79.898566 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -271.069748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.069748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.069748 (E_RNA) where: Base-Base interactions energy: -197.674 where: short stacking energy: -82.720 Base-Backbone interact. energy: -0.000 local terms energy: -74.577956 where: bonds (distance) C4'-P energy: -8.888 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -258.896192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.896192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.896192 (E_RNA) where: Base-Base interactions energy: -187.951 where: short stacking energy: -64.678 Base-Backbone interact. energy: -0.284 local terms energy: -71.323245 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.938 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: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -269.580480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.580480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.580480 (E_RNA) where: Base-Base interactions energy: -195.792 where: short stacking energy: -81.943 Base-Backbone interact. energy: -0.001 local terms energy: -73.786761 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -256.013830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.013830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.013830 (E_RNA) where: Base-Base interactions energy: -193.444 where: short stacking energy: -77.862 Base-Backbone interact. energy: -0.000 local terms energy: -63.382070 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -9.067 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -5.221 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: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -256.617628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.617628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.617628 (E_RNA) where: Base-Base interactions energy: -188.396 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.877 local terms energy: -68.635810 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -243.709960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.709960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.709960 (E_RNA) where: Base-Base interactions energy: -183.334 where: short stacking energy: -76.585 Base-Backbone interact. energy: -0.032 local terms energy: -62.245315 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -8.946 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -137.929078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.929078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.929078 (E_RNA) where: Base-Base interactions energy: -90.610 where: short stacking energy: -36.247 Base-Backbone interact. energy: -0.214 local terms energy: -47.330793 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -10.887 flat angles C4'-P-C4' energy: -10.524 flat angles P-C4'-P energy: -10.135 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: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -279.695762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.695762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.695762 (E_RNA) where: Base-Base interactions energy: -200.127 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.360 local terms energy: -79.207919 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -13.035 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -281.607844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.607844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.607844 (E_RNA) where: Base-Base interactions energy: -200.462 where: short stacking energy: -78.066 Base-Backbone interact. energy: -0.000 local terms energy: -81.145935 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -276.332082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.332082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.332082 (E_RNA) where: Base-Base interactions energy: -199.444 where: short stacking energy: -80.682 Base-Backbone interact. energy: -0.001 local terms energy: -76.886665 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -270.044459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.044459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.044459 (E_RNA) where: Base-Base interactions energy: -192.642 where: short stacking energy: -79.304 Base-Backbone interact. energy: -0.042 local terms energy: -77.360177 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -20.590 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -270.091124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.091124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.091124 (E_RNA) where: Base-Base interactions energy: -197.451 where: short stacking energy: -81.545 Base-Backbone interact. energy: -0.004 local terms energy: -72.635984 where: bonds (distance) C4'-P energy: -9.402 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -9.515 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -258.102343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.102343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.102343 (E_RNA) where: Base-Base interactions energy: -190.858 where: short stacking energy: -67.163 Base-Backbone interact. energy: -0.101 local terms energy: -67.143384 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -249.913564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.913564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.913564 (E_RNA) where: Base-Base interactions energy: -186.599 where: short stacking energy: -79.615 Base-Backbone interact. energy: -0.000 local terms energy: -64.066974 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -2.422 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: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -255.394862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.394862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.394862 (E_RNA) where: Base-Base interactions energy: -183.339 where: short stacking energy: -73.545 Base-Backbone interact. energy: -0.001 local terms energy: -72.054317 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -238.417875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.417875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.417875 (E_RNA) where: Base-Base interactions energy: -179.461 where: short stacking energy: -70.022 Base-Backbone interact. energy: -0.000 local terms energy: -60.799427 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -86.801131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.801131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.801131 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -28.952 Base-Backbone interact. energy: 2.238 local terms energy: -49.511140 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -4.498 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -283.314064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.314064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.314064 (E_RNA) where: Base-Base interactions energy: -200.752 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.001 local terms energy: -82.560569 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -23.795 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -282.781508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.781508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.781508 (E_RNA) where: Base-Base interactions energy: -202.430 where: short stacking energy: -79.729 Base-Backbone interact. energy: -0.041 local terms energy: -80.310007 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -278.646680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.646680 (E_RNA) where: Base-Base interactions energy: -196.852 where: short stacking energy: -78.830 Base-Backbone interact. energy: -0.216 local terms energy: -81.614145 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -273.290261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.290261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.290261 (E_RNA) where: Base-Base interactions energy: -197.183 where: short stacking energy: -83.724 Base-Backbone interact. energy: -0.000 local terms energy: -76.107544 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -10.347 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -269.470267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.470267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.470267 (E_RNA) where: Base-Base interactions energy: -193.517 where: short stacking energy: -78.275 Base-Backbone interact. energy: -0.000 local terms energy: -75.976049 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -263.133277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.133277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.133277 (E_RNA) where: Base-Base interactions energy: -198.547 where: short stacking energy: -78.382 Base-Backbone interact. energy: -0.110 local terms energy: -68.762325 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -267.292179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.292179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.292179 (E_RNA) where: Base-Base interactions energy: -200.721 where: short stacking energy: -67.761 Base-Backbone interact. energy: -0.050 local terms energy: -67.087081 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -255.851713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.851713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.851713 (E_RNA) where: Base-Base interactions energy: -186.893 where: short stacking energy: -77.180 Base-Backbone interact. energy: -0.188 local terms energy: -69.905447 where: bonds (distance) C4'-P energy: -8.312 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -233.953947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.953947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.953947 (E_RNA) where: Base-Base interactions energy: -178.777 where: short stacking energy: -70.867 Base-Backbone interact. energy: -0.002 local terms energy: -55.174595 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -8.663 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -19.045 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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -78.265487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.265487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.265487 (E_RNA) where: Base-Base interactions energy: -28.197 where: short stacking energy: -28.197 Base-Backbone interact. energy: -0.239 local terms energy: -49.829740 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -283.780887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.780887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.780887 (E_RNA) where: Base-Base interactions energy: -201.348 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.003 local terms energy: -82.429853 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -276.162036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.162036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.162036 (E_RNA) where: Base-Base interactions energy: -194.767 where: short stacking energy: -79.014 Base-Backbone interact. energy: -0.001 local terms energy: -81.394625 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -278.159067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.159067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.159067 (E_RNA) where: Base-Base interactions energy: -204.170 where: short stacking energy: -81.658 Base-Backbone interact. energy: -0.000 local terms energy: -73.989241 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -22.237 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -272.762758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.762758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.762758 (E_RNA) where: Base-Base interactions energy: -199.243 where: short stacking energy: -84.975 Base-Backbone interact. energy: -0.000 local terms energy: -73.519942 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -272.747751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.747751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.747751 (E_RNA) where: Base-Base interactions energy: -200.752 where: short stacking energy: -79.051 Base-Backbone interact. energy: -0.002 local terms energy: -75.205924 where: bonds (distance) C4'-P energy: -9.410 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -271.521831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.521831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.521831 (E_RNA) where: Base-Base interactions energy: -193.836 where: short stacking energy: -82.836 Base-Backbone interact. energy: -0.000 local terms energy: -77.685209 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -252.908319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.908319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.908319 (E_RNA) where: Base-Base interactions energy: -190.709 where: short stacking energy: -70.681 Base-Backbone interact. energy: -0.074 local terms energy: -62.125090 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -255.459993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.459993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.459993 (E_RNA) where: Base-Base interactions energy: -192.649 where: short stacking energy: -76.618 Base-Backbone interact. energy: -0.000 local terms energy: -62.811094 where: bonds (distance) C4'-P energy: -8.558 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -229.280662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.280662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.280662 (E_RNA) where: Base-Base interactions energy: -161.809 where: short stacking energy: -64.456 Base-Backbone interact. energy: -0.003 local terms energy: -67.468770 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -9.435 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -74.837299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.837299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.837299 (E_RNA) where: Base-Base interactions energy: -32.367 where: short stacking energy: -20.321 Base-Backbone interact. energy: -0.256 local terms energy: -44.759090 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -4.399 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -288.225460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.225460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.225460 (E_RNA) where: Base-Base interactions energy: -209.196 where: short stacking energy: -86.838 Base-Backbone interact. energy: -0.000 local terms energy: -79.320090 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -276.150834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.150834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.150834 (E_RNA) where: Base-Base interactions energy: -201.209 where: short stacking energy: -82.833 Base-Backbone interact. energy: -0.401 local terms energy: -75.191954 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -275.037302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.037302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.037302 (E_RNA) where: Base-Base interactions energy: -196.668 where: short stacking energy: -80.106 Base-Backbone interact. energy: -0.006 local terms energy: -80.092018 where: bonds (distance) C4'-P energy: -9.583 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -23.646 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -265.471049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.471049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.471049 (E_RNA) where: Base-Base interactions energy: -193.362 where: short stacking energy: -74.543 Base-Backbone interact. energy: -0.003 local terms energy: -72.149172 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -270.924346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.924346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.924346 (E_RNA) where: Base-Base interactions energy: -195.090 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.158 local terms energy: -76.247279 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -257.225211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.225211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.225211 (E_RNA) where: Base-Base interactions energy: -191.069 where: short stacking energy: -64.801 Base-Backbone interact. energy: 0.265 local terms energy: -66.622687 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -272.631967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.631967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.631967 (E_RNA) where: Base-Base interactions energy: -204.275 where: short stacking energy: -80.381 Base-Backbone interact. energy: -0.280 local terms energy: -68.076624 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -20.573 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -265.729105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.729105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.729105 (E_RNA) where: Base-Base interactions energy: -192.050 where: short stacking energy: -78.388 Base-Backbone interact. energy: -0.041 local terms energy: -73.638268 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -259.089235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.089235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.089235 (E_RNA) where: Base-Base interactions energy: -190.510 where: short stacking energy: -80.407 Base-Backbone interact. energy: -0.002 local terms energy: -68.578096 where: bonds (distance) C4'-P energy: -6.613 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -79.369788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.369788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.369788 (E_RNA) where: Base-Base interactions energy: -46.725 where: short stacking energy: -28.954 Base-Backbone interact. energy: -0.832 local terms energy: -32.078641 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -7.374 flat angles P-C4'-P energy: 7.614 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -280.036780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.036780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.036780 (E_RNA) where: Base-Base interactions energy: -200.742 where: short stacking energy: -81.797 Base-Backbone interact. energy: -0.000 local terms energy: -79.294233 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -22.445 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -285.104386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.104386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.104386 (E_RNA) where: Base-Base interactions energy: -199.561 where: short stacking energy: -79.752 Base-Backbone interact. energy: -0.399 local terms energy: -85.144600 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -24.164 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: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -271.441846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.441846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.441846 (E_RNA) where: Base-Base interactions energy: -191.461 where: short stacking energy: -77.419 Base-Backbone interact. energy: -0.240 local terms energy: -80.254243 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -12.537 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: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -275.432110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.432110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.432110 (E_RNA) where: Base-Base interactions energy: -199.532 where: short stacking energy: -83.185 Base-Backbone interact. energy: -0.824 local terms energy: -75.076056 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -257.721588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.721588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.721588 (E_RNA) where: Base-Base interactions energy: -185.782 where: short stacking energy: -66.923 Base-Backbone interact. energy: -0.097 local terms energy: -71.842212 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -262.929885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.929885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.929885 (E_RNA) where: Base-Base interactions energy: -185.014 where: short stacking energy: -75.350 Base-Backbone interact. energy: -0.211 local terms energy: -77.787644 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -263.960972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.960972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.960972 (E_RNA) where: Base-Base interactions energy: -201.773 where: short stacking energy: -80.793 Base-Backbone interact. energy: -0.000 local terms energy: -62.187757 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -253.169808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.169808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.169808 (E_RNA) where: Base-Base interactions energy: -186.049 where: short stacking energy: -78.366 Base-Backbone interact. energy: -0.041 local terms energy: -67.958100 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -249.519035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.519035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.519035 (E_RNA) where: Base-Base interactions energy: -183.329 where: short stacking energy: -77.828 Base-Backbone interact. energy: -0.000 local terms energy: -66.863775 where: bonds (distance) C4'-P energy: -9.422 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -73.693793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.693793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.693793 (E_RNA) where: Base-Base interactions energy: -36.733 where: short stacking energy: -23.183 Base-Backbone interact. energy: -0.337 local terms energy: -36.623891 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -0.897 tors. eta vs tors. theta energy: 1.317 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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -286.161578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.161578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.161578 (E_RNA) where: Base-Base interactions energy: -199.298 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.002 local terms energy: -86.989415 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -276.575183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.575183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.575183 (E_RNA) where: Base-Base interactions energy: -197.555 where: short stacking energy: -79.973 Base-Backbone interact. energy: -0.157 local terms energy: -79.469143 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -273.924150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.924150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.924150 (E_RNA) where: Base-Base interactions energy: -194.582 where: short stacking energy: -77.069 Base-Backbone interact. energy: -0.001 local terms energy: -79.584673 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -278.297628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.297628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.297628 (E_RNA) where: Base-Base interactions energy: -200.791 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.786 local terms energy: -76.720969 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -251.049629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.049629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.049629 (E_RNA) where: Base-Base interactions energy: -184.336 where: short stacking energy: -65.871 Base-Backbone interact. energy: -0.239 local terms energy: -66.759769 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -11.151 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: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -269.479448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.479448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.479448 (E_RNA) where: Base-Base interactions energy: -196.749 where: short stacking energy: -75.773 Base-Backbone interact. energy: -0.399 local terms energy: -72.535022 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -272.837596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.837596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.837596 (E_RNA) where: Base-Base interactions energy: -196.300 where: short stacking energy: -80.742 Base-Backbone interact. energy: -0.122 local terms energy: -76.415333 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -228.896313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.896313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.896313 (E_RNA) where: Base-Base interactions energy: -167.406 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.851 local terms energy: -60.638569 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: 0.045 tors. eta vs tors. theta energy: -18.398 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: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -256.070973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.070973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.070973 (E_RNA) where: Base-Base interactions energy: -188.858 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.280 local terms energy: -67.138620 where: bonds (distance) C4'-P energy: -7.173 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -87.847951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.847951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.847951 (E_RNA) where: Base-Base interactions energy: -43.674 where: short stacking energy: -17.500 Base-Backbone interact. energy: -0.428 local terms energy: -43.746786 where: bonds (distance) C4'-P energy: -9.110 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -290.079446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.079446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.079446 (E_RNA) where: Base-Base interactions energy: -201.496 where: short stacking energy: -81.718 Base-Backbone interact. energy: -0.239 local terms energy: -88.344571 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -23.100 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: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -283.835391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.835391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.835391 (E_RNA) where: Base-Base interactions energy: -202.583 where: short stacking energy: -84.983 Base-Backbone interact. energy: -0.122 local terms energy: -81.130763 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -275.247517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.247517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.247517 (E_RNA) where: Base-Base interactions energy: -199.543 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.000 local terms energy: -75.704189 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -273.781097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.781097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.781097 (E_RNA) where: Base-Base interactions energy: -199.357 where: short stacking energy: -81.785 Base-Backbone interact. energy: -0.279 local terms energy: -74.304666 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -274.049027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.049027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.049027 (E_RNA) where: Base-Base interactions energy: -198.023 where: short stacking energy: -82.002 Base-Backbone interact. energy: -0.001 local terms energy: -76.044766 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -252.957922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.957922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.957922 (E_RNA) where: Base-Base interactions energy: -187.784 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.070 local terms energy: -65.770120 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -261.866739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.866739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.866739 (E_RNA) where: Base-Base interactions energy: -200.075 where: short stacking energy: -66.355 Base-Backbone interact. energy: -0.079 local terms energy: -61.713103 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -15.948 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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -256.718319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.718319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.718319 (E_RNA) where: Base-Base interactions energy: -191.022 where: short stacking energy: -76.124 Base-Backbone interact. energy: -0.001 local terms energy: -67.362197 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -260.519005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.519005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.519005 (E_RNA) where: Base-Base interactions energy: -191.404 where: short stacking energy: -77.670 Base-Backbone interact. energy: -0.730 local terms energy: -70.828163 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -7.837 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: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -82.911614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.911614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.911614 (E_RNA) where: Base-Base interactions energy: -35.747 where: short stacking energy: -35.747 Base-Backbone interact. energy: -0.133 local terms energy: -47.031934 where: bonds (distance) C4'-P energy: -9.049 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -280.572659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.572659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.572659 (E_RNA) where: Base-Base interactions energy: -200.450 where: short stacking energy: -83.748 Base-Backbone interact. energy: -0.000 local terms energy: -80.125074 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -278.126537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.126537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.126537 (E_RNA) where: Base-Base interactions energy: -202.142 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.000 local terms energy: -78.368445 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -276.220946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.220946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.220946 (E_RNA) where: Base-Base interactions energy: -193.789 where: short stacking energy: -77.182 Base-Backbone interact. energy: -0.000 local terms energy: -82.431582 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -14.887 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: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -277.953758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.953758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.953758 (E_RNA) where: Base-Base interactions energy: -198.613 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.000 local terms energy: -79.340690 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -269.823356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.823356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.823356 (E_RNA) where: Base-Base interactions energy: -194.864 where: short stacking energy: -79.338 Base-Backbone interact. energy: -0.003 local terms energy: -75.452222 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -261.968882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.968882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.968882 (E_RNA) where: Base-Base interactions energy: -190.031 where: short stacking energy: -76.751 Base-Backbone interact. energy: -0.276 local terms energy: -73.567309 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -20.005 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -259.438135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.438135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.438135 (E_RNA) where: Base-Base interactions energy: -192.178 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.000 local terms energy: -68.688478 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -251.587972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.587972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.587972 (E_RNA) where: Base-Base interactions energy: -179.479 where: short stacking energy: -70.558 Base-Backbone interact. energy: -0.609 local terms energy: -71.500029 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -21.962 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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -250.090144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.090144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.090144 (E_RNA) where: Base-Base interactions energy: -179.342 where: short stacking energy: -74.294 Base-Backbone interact. energy: -0.012 local terms energy: -74.303653 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -75.584042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.584042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.584042 (E_RNA) where: Base-Base interactions energy: -28.186 where: short stacking energy: -24.610 Base-Backbone interact. energy: 1.376 local terms energy: -50.491618 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -3.017 tors. eta vs tors. theta energy: 1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -281.968382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.968382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.968382 (E_RNA) where: Base-Base interactions energy: -199.864 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.003 local terms energy: -82.607833 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -280.831586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.831586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.831586 (E_RNA) where: Base-Base interactions energy: -200.982 where: short stacking energy: -80.101 Base-Backbone interact. energy: -0.003 local terms energy: -80.175064 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -12.347 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: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -276.064864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.064864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.064864 (E_RNA) where: Base-Base interactions energy: -195.977 where: short stacking energy: -78.791 Base-Backbone interact. energy: -0.000 local terms energy: -80.087027 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -265.374921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.374921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.374921 (E_RNA) where: Base-Base interactions energy: -199.410 where: short stacking energy: -82.343 Base-Backbone interact. energy: -0.001 local terms energy: -66.023729 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -266.495572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.495572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.495572 (E_RNA) where: Base-Base interactions energy: -195.637 where: short stacking energy: -77.046 Base-Backbone interact. energy: -0.000 local terms energy: -71.318790 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -265.060282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.060282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.060282 (E_RNA) where: Base-Base interactions energy: -191.352 where: short stacking energy: -81.359 Base-Backbone interact. energy: -0.041 local terms energy: -74.245079 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -267.568008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.568008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.568008 (E_RNA) where: Base-Base interactions energy: -188.509 where: short stacking energy: -77.499 Base-Backbone interact. energy: -0.000 local terms energy: -80.052914 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -260.845836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.845836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.845836 (E_RNA) where: Base-Base interactions energy: -187.540 where: short stacking energy: -76.042 Base-Backbone interact. energy: -0.046 local terms energy: -73.259433 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -254.871083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.871083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.871083 (E_RNA) where: Base-Base interactions energy: -186.331 where: short stacking energy: -74.738 Base-Backbone interact. energy: -0.074 local terms energy: -69.592571 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -98.122909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.122909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.122909 (E_RNA) where: Base-Base interactions energy: -40.095 where: short stacking energy: -29.738 Base-Backbone interact. energy: 0.222 local terms energy: -58.250265 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -284.874033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.874033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.874033 (E_RNA) where: Base-Base interactions energy: -204.637 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.000 local terms energy: -80.237040 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -23.556 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -276.967996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.967996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.967996 (E_RNA) where: Base-Base interactions energy: -197.149 where: short stacking energy: -82.100 Base-Backbone interact. energy: -0.002 local terms energy: -80.930217 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -279.119967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.119967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.119967 (E_RNA) where: Base-Base interactions energy: -205.407 where: short stacking energy: -85.368 Base-Backbone interact. energy: -0.696 local terms energy: -74.609385 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -271.069618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.069618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.069618 (E_RNA) where: Base-Base interactions energy: -195.912 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.000 local terms energy: -75.157429 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -268.405173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.405173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.405173 (E_RNA) where: Base-Base interactions energy: -193.711 where: short stacking energy: -79.425 Base-Backbone interact. energy: -0.008 local terms energy: -74.686339 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -269.794382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.794382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.794382 (E_RNA) where: Base-Base interactions energy: -194.445 where: short stacking energy: -78.921 Base-Backbone interact. energy: -0.000 local terms energy: -75.348979 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -22.032 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: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -266.957150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.957150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.957150 (E_RNA) where: Base-Base interactions energy: -196.313 where: short stacking energy: -78.115 Base-Backbone interact. energy: -0.001 local terms energy: -71.260932 where: bonds (distance) C4'-P energy: -4.304 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -12.791 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: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -260.839153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.839153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.839153 (E_RNA) where: Base-Base interactions energy: -200.895 where: short stacking energy: -68.956 Base-Backbone interact. energy: -0.116 local terms energy: -59.828241 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -5.260 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: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -258.896926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.896926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.896926 (E_RNA) where: Base-Base interactions energy: -192.813 where: short stacking energy: -76.718 Base-Backbone interact. energy: -0.002 local terms energy: -66.081871 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -21.848 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: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -98.386107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.386107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.386107 (E_RNA) where: Base-Base interactions energy: -57.961 where: short stacking energy: -26.299 Base-Backbone interact. energy: -0.162 local terms energy: -42.579294 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -6.107 flat angles P-C4'-P energy: -9.737 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: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -283.593800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.593800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.593800 (E_RNA) where: Base-Base interactions energy: -208.006 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.000 local terms energy: -75.587215 where: bonds (distance) C4'-P energy: -6.624 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -23.737 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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -279.397497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.397497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.397497 (E_RNA) where: Base-Base interactions energy: -202.161 where: short stacking energy: -82.800 Base-Backbone interact. energy: -0.002 local terms energy: -77.852229 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -280.018648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.018648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.018648 (E_RNA) where: Base-Base interactions energy: -197.485 where: short stacking energy: -80.246 Base-Backbone interact. energy: -0.000 local terms energy: -83.206055 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -268.179012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.179012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.179012 (E_RNA) where: Base-Base interactions energy: -193.716 where: short stacking energy: -78.760 Base-Backbone interact. energy: -0.009 local terms energy: -74.454178 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -268.822018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.822018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.822018 (E_RNA) where: Base-Base interactions energy: -193.877 where: short stacking energy: -81.632 Base-Backbone interact. energy: -0.335 local terms energy: -76.081936 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -270.568601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.568601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.568601 (E_RNA) where: Base-Base interactions energy: -196.975 where: short stacking energy: -80.481 Base-Backbone interact. energy: -0.001 local terms energy: -75.066726 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -254.998840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.998840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.998840 (E_RNA) where: Base-Base interactions energy: -192.057 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.069 local terms energy: -62.872568 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -262.994655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.994655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.994655 (E_RNA) where: Base-Base interactions energy: -187.077 where: short stacking energy: -77.946 Base-Backbone interact. energy: -0.000 local terms energy: -76.264751 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -257.413644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.413644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.413644 (E_RNA) where: Base-Base interactions energy: -187.162 where: short stacking energy: -77.639 Base-Backbone interact. energy: -0.003 local terms energy: -72.290460 where: bonds (distance) C4'-P energy: -9.120 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -79.366610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.366610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.366610 (E_RNA) where: Base-Base interactions energy: -36.937 where: short stacking energy: -18.536 Base-Backbone interact. energy: -1.183 local terms energy: -41.246631 where: bonds (distance) C4'-P energy: -7.980 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: 0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -282.410350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.410350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.410350 (E_RNA) where: Base-Base interactions energy: -205.640 where: short stacking energy: -82.628 Base-Backbone interact. energy: -0.000 local terms energy: -76.770210 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -276.644366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.644366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.644366 (E_RNA) where: Base-Base interactions energy: -195.501 where: short stacking energy: -80.128 Base-Backbone interact. energy: -0.281 local terms energy: -80.862817 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -281.363555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.363555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.363555 (E_RNA) where: Base-Base interactions energy: -203.489 where: short stacking energy: -84.438 Base-Backbone interact. energy: -0.002 local terms energy: -77.872506 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -275.272179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.272179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.272179 (E_RNA) where: Base-Base interactions energy: -195.861 where: short stacking energy: -81.131 Base-Backbone interact. energy: -0.001 local terms energy: -79.410281 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -276.274080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.274080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.274080 (E_RNA) where: Base-Base interactions energy: -195.176 where: short stacking energy: -80.652 Base-Backbone interact. energy: -0.574 local terms energy: -80.523528 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -256.715893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.715893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.715893 (E_RNA) where: Base-Base interactions energy: -188.913 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.126 local terms energy: -67.699531 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -250.192172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.192172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.192172 (E_RNA) where: Base-Base interactions energy: -182.838 where: short stacking energy: -77.313 Base-Backbone interact. energy: -0.006 local terms energy: -71.223006 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.875 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -263.075819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.075819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.075819 (E_RNA) where: Base-Base interactions energy: -181.301 where: short stacking energy: -76.419 Base-Backbone interact. energy: -0.000 local terms energy: -81.774183 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -12.415 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -254.697852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.697852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.697852 (E_RNA) where: Base-Base interactions energy: -182.083 where: short stacking energy: -74.319 Base-Backbone interact. energy: -0.173 local terms energy: -72.570902 where: bonds (distance) C4'-P energy: -9.111 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -80.174668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.174668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.174668 (E_RNA) where: Base-Base interactions energy: -38.990 where: short stacking energy: -21.012 Base-Backbone interact. energy: -0.502 local terms energy: -40.952802 where: bonds (distance) C4'-P energy: -9.598 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: 1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -282.532367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.532367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.532367 (E_RNA) where: Base-Base interactions energy: -205.898 where: short stacking energy: -84.855 Base-Backbone interact. energy: -0.001 local terms energy: -76.632904 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -9.346 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -278.126086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.126086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.126086 (E_RNA) where: Base-Base interactions energy: -199.400 where: short stacking energy: -80.690 Base-Backbone interact. energy: -0.320 local terms energy: -78.406203 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -13.447 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -277.726644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.726644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.726644 (E_RNA) where: Base-Base interactions energy: -197.406 where: short stacking energy: -79.338 Base-Backbone interact. energy: -0.122 local terms energy: -81.031779 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -279.338573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.338573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.338573 (E_RNA) where: Base-Base interactions energy: -201.099 where: short stacking energy: -83.000 Base-Backbone interact. energy: -0.002 local terms energy: -78.238316 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -279.449622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.449622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.449622 (E_RNA) where: Base-Base interactions energy: -198.746 where: short stacking energy: -81.836 Base-Backbone interact. energy: -0.000 local terms energy: -80.703670 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -247.533776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.533776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.533776 (E_RNA) where: Base-Base interactions energy: -193.217 where: short stacking energy: -67.651 Base-Backbone interact. energy: -0.157 local terms energy: -55.334045 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -7.681 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -264.583266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.583266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.583266 (E_RNA) where: Base-Base interactions energy: -188.914 where: short stacking energy: -81.686 Base-Backbone interact. energy: -0.000 local terms energy: -77.324428 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -248.765577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.765577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.765577 (E_RNA) where: Base-Base interactions energy: -177.372 where: short stacking energy: -73.163 Base-Backbone interact. energy: -0.004 local terms energy: -71.390540 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -254.882579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.882579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.882579 (E_RNA) where: Base-Base interactions energy: -189.492 where: short stacking energy: -76.712 Base-Backbone interact. energy: -0.001 local terms energy: -68.321706 where: bonds (distance) C4'-P energy: -8.178 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -64.535718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.535718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.535718 (E_RNA) where: Base-Base interactions energy: -24.518 where: short stacking energy: -18.303 Base-Backbone interact. energy: 1.564 local terms energy: -42.208001 where: bonds (distance) C4'-P energy: -6.613 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: 2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -282.138716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.138716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.138716 (E_RNA) where: Base-Base interactions energy: -205.057 where: short stacking energy: -84.978 Base-Backbone interact. energy: -0.371 local terms energy: -76.711130 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -279.789808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.789808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.789808 (E_RNA) where: Base-Base interactions energy: -198.978 where: short stacking energy: -81.137 Base-Backbone interact. energy: -0.000 local terms energy: -81.154747 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -269.433963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.433963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.433963 (E_RNA) where: Base-Base interactions energy: -197.523 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.007 local terms energy: -71.904223 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -12.920 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: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -270.460330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.460330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.460330 (E_RNA) where: Base-Base interactions energy: -194.755 where: short stacking energy: -75.539 Base-Backbone interact. energy: -0.000 local terms energy: -75.705014 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -268.699866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.699866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.699866 (E_RNA) where: Base-Base interactions energy: -197.474 where: short stacking energy: -80.353 Base-Backbone interact. energy: -0.001 local terms energy: -71.224715 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -263.718305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.718305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.718305 (E_RNA) where: Base-Base interactions energy: -195.807 where: short stacking energy: -81.559 Base-Backbone interact. energy: -0.160 local terms energy: -70.877519 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -254.663634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.663634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.663634 (E_RNA) where: Base-Base interactions energy: -191.053 where: short stacking energy: -68.946 Base-Backbone interact. energy: -0.002 local terms energy: -67.576792 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -243.732603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.732603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.732603 (E_RNA) where: Base-Base interactions energy: -178.299 where: short stacking energy: -75.347 Base-Backbone interact. energy: -0.256 local terms energy: -65.366815 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -249.815123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.815123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.815123 (E_RNA) where: Base-Base interactions energy: -179.331 where: short stacking energy: -73.155 Base-Backbone interact. energy: -0.122 local terms energy: -71.329293 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -93.187379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.187379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.187379 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -41.868 Base-Backbone interact. energy: -0.106 local terms energy: -45.908005 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -7.035 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -278.728265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.728265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.728265 (E_RNA) where: Base-Base interactions energy: -198.700 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.000 local terms energy: -80.296836 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -275.451881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.451881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.451881 (E_RNA) where: Base-Base interactions energy: -190.473 where: short stacking energy: -80.745 Base-Backbone interact. energy: -0.304 local terms energy: -84.674840 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -282.088915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.088915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.088915 (E_RNA) where: Base-Base interactions energy: -204.099 where: short stacking energy: -83.640 Base-Backbone interact. energy: -0.164 local terms energy: -78.097918 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -275.971202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.971202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.971202 (E_RNA) where: Base-Base interactions energy: -201.448 where: short stacking energy: -81.919 Base-Backbone interact. energy: -0.000 local terms energy: -74.523354 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -267.103782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.103782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.103782 (E_RNA) where: Base-Base interactions energy: -194.691 where: short stacking energy: -80.405 Base-Backbone interact. energy: -0.001 local terms energy: -72.703263 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -264.661044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.661044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.661044 (E_RNA) where: Base-Base interactions energy: -194.081 where: short stacking energy: -77.586 Base-Backbone interact. energy: -0.756 local terms energy: -69.955966 where: bonds (distance) C4'-P energy: -5.484 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -242.795001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.795001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.795001 (E_RNA) where: Base-Base interactions energy: -173.545 where: short stacking energy: -68.336 Base-Backbone interact. energy: 0.045 local terms energy: -69.294888 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -253.103385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.103385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.103385 (E_RNA) where: Base-Base interactions energy: -185.148 where: short stacking energy: -81.931 Base-Backbone interact. energy: -0.002 local terms energy: -68.492618 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -250.715025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.715025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.715025 (E_RNA) where: Base-Base interactions energy: -178.760 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.005 local terms energy: -71.949704 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -11.551 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -67.630513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.630513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.630513 (E_RNA) where: Base-Base interactions energy: -33.881 where: short stacking energy: -16.866 Base-Backbone interact. energy: -0.395 local terms energy: -34.332418 where: bonds (distance) C4'-P energy: -9.900 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -8.154 flat angles P-C4'-P energy: -4.617 tors. eta vs tors. theta energy: 3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -282.359454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.359454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.359454 (E_RNA) where: Base-Base interactions energy: -203.304 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.000 local terms energy: -79.055686 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -22.097 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: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -280.698605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.698605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.698605 (E_RNA) where: Base-Base interactions energy: -200.543 where: short stacking energy: -80.581 Base-Backbone interact. energy: -0.242 local terms energy: -79.912720 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -279.492874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.492874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.492874 (E_RNA) where: Base-Base interactions energy: -197.804 where: short stacking energy: -82.598 Base-Backbone interact. energy: -0.000 local terms energy: -81.688385 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -270.085343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.085343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.085343 (E_RNA) where: Base-Base interactions energy: -196.693 where: short stacking energy: -81.233 Base-Backbone interact. energy: -0.619 local terms energy: -72.773649 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -272.324121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.324121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.324121 (E_RNA) where: Base-Base interactions energy: -193.933 where: short stacking energy: -80.141 Base-Backbone interact. energy: -0.041 local terms energy: -78.349997 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -23.898 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: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -264.342431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.342431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.342431 (E_RNA) where: Base-Base interactions energy: -191.189 where: short stacking energy: -77.475 Base-Backbone interact. energy: -0.053 local terms energy: -74.725954 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -231.693963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.693963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.693963 (E_RNA) where: Base-Base interactions energy: -163.323 where: short stacking energy: -60.320 Base-Backbone interact. energy: -0.022 local terms energy: -68.665522 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -257.158396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.158396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.158396 (E_RNA) where: Base-Base interactions energy: -183.157 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.004 local terms energy: -75.909872 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -252.702822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.702822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.702822 (E_RNA) where: Base-Base interactions energy: -192.378 where: short stacking energy: -73.842 Base-Backbone interact. energy: -0.001 local terms energy: -60.323897 where: bonds (distance) C4'-P energy: -5.522 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -21.759 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: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -68.040804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.040804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.040804 (E_RNA) where: Base-Base interactions energy: -34.538 where: short stacking energy: -9.546 Base-Backbone interact. energy: 0.975 local terms energy: -34.477757 where: bonds (distance) C4'-P energy: -8.448 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -6.684 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: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -276.678031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.678031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.678031 (E_RNA) where: Base-Base interactions energy: -195.806 where: short stacking energy: -77.411 Base-Backbone interact. energy: -0.000 local terms energy: -80.871803 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -279.347781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.347781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.347781 (E_RNA) where: Base-Base interactions energy: -200.506 where: short stacking energy: -83.956 Base-Backbone interact. energy: -0.001 local terms energy: -78.841050 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -22.164 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -277.614293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.614293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.614293 (E_RNA) where: Base-Base interactions energy: -199.438 where: short stacking energy: -82.057 Base-Backbone interact. energy: -0.293 local terms energy: -78.451795 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -263.485155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.485155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.485155 (E_RNA) where: Base-Base interactions energy: -190.190 where: short stacking energy: -77.640 Base-Backbone interact. energy: -0.000 local terms energy: -74.688841 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -257.393930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.393930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.393930 (E_RNA) where: Base-Base interactions energy: -184.452 where: short stacking energy: -74.940 Base-Backbone interact. energy: -0.122 local terms energy: -73.131601 where: bonds (distance) C4'-P energy: -8.416 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -266.392989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.392989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.392989 (E_RNA) where: Base-Base interactions energy: -192.732 where: short stacking energy: -79.318 Base-Backbone interact. energy: -0.007 local terms energy: -73.654421 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -21.059 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: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -265.307236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.307236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.307236 (E_RNA) where: Base-Base interactions energy: -197.874 where: short stacking energy: -82.262 Base-Backbone interact. energy: -0.002 local terms energy: -70.639575 where: bonds (distance) C4'-P energy: -8.527 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -233.930268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.930268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.930268 (E_RNA) where: Base-Base interactions energy: -167.219 where: short stacking energy: -63.367 Base-Backbone interact. energy: 1.049 local terms energy: -68.861249 where: bonds (distance) C4'-P energy: -9.931 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -238.015483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.015483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.015483 (E_RNA) where: Base-Base interactions energy: -181.973 where: short stacking energy: -69.440 Base-Backbone interact. energy: -0.216 local terms energy: -60.649499 where: bonds (distance) C4'-P energy: -8.266 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -78.749189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.749189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.749189 (E_RNA) where: Base-Base interactions energy: -24.663 where: short stacking energy: -22.360 Base-Backbone interact. energy: -0.049 local terms energy: -54.036982 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -284.655119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.655119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.655119 (E_RNA) where: Base-Base interactions energy: -204.212 where: short stacking energy: -81.496 Base-Backbone interact. energy: -0.001 local terms energy: -80.729455 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -274.603078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.603078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.603078 (E_RNA) where: Base-Base interactions energy: -195.566 where: short stacking energy: -79.012 Base-Backbone interact. energy: -0.000 local terms energy: -80.683917 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -275.305297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.305297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.305297 (E_RNA) where: Base-Base interactions energy: -195.887 where: short stacking energy: -79.922 Base-Backbone interact. energy: -0.000 local terms energy: -79.418223 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -21.753 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -269.452661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.452661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.452661 (E_RNA) where: Base-Base interactions energy: -195.405 where: short stacking energy: -79.006 Base-Backbone interact. energy: -0.000 local terms energy: -75.703108 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -22.881 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -270.952587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.952587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.952587 (E_RNA) where: Base-Base interactions energy: -194.748 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.003 local terms energy: -76.201999 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -262.144079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.144079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.144079 (E_RNA) where: Base-Base interactions energy: -193.071 where: short stacking energy: -76.992 Base-Backbone interact. energy: -0.003 local terms energy: -69.070651 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -265.047419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.047419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.047419 (E_RNA) where: Base-Base interactions energy: -187.728 where: short stacking energy: -76.293 Base-Backbone interact. energy: -0.700 local terms energy: -76.619809 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -233.135723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.135723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.135723 (E_RNA) where: Base-Base interactions energy: -172.340 where: short stacking energy: -66.252 Base-Backbone interact. energy: -0.017 local terms energy: -60.778294 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -10.098 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: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -187.829416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.829416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.829416 (E_RNA) where: Base-Base interactions energy: -134.076 where: short stacking energy: -52.031 Base-Backbone interact. energy: 0.601 local terms energy: -55.056744 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -9.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -93.404147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.404147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.404147 (E_RNA) where: Base-Base interactions energy: -45.221 where: short stacking energy: -25.600 Base-Backbone interact. energy: -1.394 local terms energy: -48.534768 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -6.555 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: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -282.164087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.164087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.164087 (E_RNA) where: Base-Base interactions energy: -199.854 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.211 local terms energy: -82.512654 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -277.025305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.025305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.025305 (E_RNA) where: Base-Base interactions energy: -201.757 where: short stacking energy: -81.070 Base-Backbone interact. energy: -0.000 local terms energy: -76.310422 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -272.336109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.336109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.336109 (E_RNA) where: Base-Base interactions energy: -197.687 where: short stacking energy: -78.095 Base-Backbone interact. energy: -0.000 local terms energy: -76.960686 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -276.727434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.727434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.727434 (E_RNA) where: Base-Base interactions energy: -200.672 where: short stacking energy: -83.675 Base-Backbone interact. energy: -0.292 local terms energy: -75.763066 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -9.964 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -266.887391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.887391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.887391 (E_RNA) where: Base-Base interactions energy: -192.652 where: short stacking energy: -77.936 Base-Backbone interact. energy: -0.156 local terms energy: -74.318472 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -266.786779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.786779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.786779 (E_RNA) where: Base-Base interactions energy: -189.000 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.043 local terms energy: -77.744574 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -13.512 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -244.356146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.356146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.356146 (E_RNA) where: Base-Base interactions energy: -185.490 where: short stacking energy: -73.577 Base-Backbone interact. energy: -0.024 local terms energy: -58.842023 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -6.760 flat angles P-C4'-P energy: -4.289 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: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -262.234980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.234980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.234980 (E_RNA) where: Base-Base interactions energy: -190.902 where: short stacking energy: -82.345 Base-Backbone interact. energy: -0.003 local terms energy: -72.408889 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -13.508 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: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -142.242461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.242461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.242461 (E_RNA) where: Base-Base interactions energy: -96.828 where: short stacking energy: -37.982 Base-Backbone interact. energy: -0.309 local terms energy: -45.552980 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -0.995 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -89.593591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.593591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.593591 (E_RNA) where: Base-Base interactions energy: -58.262 where: short stacking energy: -32.039 Base-Backbone interact. energy: -0.116 local terms energy: -31.215966 where: bonds (distance) C4'-P energy: -8.552 bonds (distance) P-C4' energy: -9.489 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -0.712 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: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -280.780934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.780934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.780934 (E_RNA) where: Base-Base interactions energy: -200.435 where: short stacking energy: -80.990 Base-Backbone interact. energy: -0.000 local terms energy: -80.951932 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -274.544736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.544736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.544736 (E_RNA) where: Base-Base interactions energy: -200.929 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.631 local terms energy: -74.036473 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -10.053 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: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -276.842722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.842722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.842722 (E_RNA) where: Base-Base interactions energy: -205.840 where: short stacking energy: -82.582 Base-Backbone interact. energy: -0.000 local terms energy: -71.337460 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -278.358575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.358575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.358575 (E_RNA) where: Base-Base interactions energy: -202.595 where: short stacking energy: -81.579 Base-Backbone interact. energy: -0.000 local terms energy: -75.763411 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -266.654859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.654859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.654859 (E_RNA) where: Base-Base interactions energy: -196.562 where: short stacking energy: -78.236 Base-Backbone interact. energy: -0.000 local terms energy: -70.093218 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -10.131 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -268.701150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.701150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.701150 (E_RNA) where: Base-Base interactions energy: -192.089 where: short stacking energy: -83.329 Base-Backbone interact. energy: -0.412 local terms energy: -76.545733 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -269.300555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.300555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.300555 (E_RNA) where: Base-Base interactions energy: -195.254 where: short stacking energy: -82.845 Base-Backbone interact. energy: -0.575 local terms energy: -73.471435 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -259.902725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.902725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.902725 (E_RNA) where: Base-Base interactions energy: -192.213 where: short stacking energy: -76.977 Base-Backbone interact. energy: 0.035 local terms energy: -67.724040 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -129.442550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.442550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.442550 (E_RNA) where: Base-Base interactions energy: -87.589 where: short stacking energy: -41.370 Base-Backbone interact. energy: -0.842 local terms energy: -42.737419 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -10.832 flat angles C4'-P-C4' energy: -6.082 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -86.347070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.347070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.347070 (E_RNA) where: Base-Base interactions energy: -46.955 where: short stacking energy: -27.048 Base-Backbone interact. energy: -0.566 local terms energy: -38.825402 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -8.032 flat angles C4'-P-C4' energy: -8.812 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -282.730748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.730748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.730748 (E_RNA) where: Base-Base interactions energy: -201.626 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.000 local terms energy: -81.104315 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -279.692938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.692938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.692938 (E_RNA) where: Base-Base interactions energy: -197.443 where: short stacking energy: -79.787 Base-Backbone interact. energy: -0.000 local terms energy: -82.249854 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -13.686 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -276.073719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.073719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.073719 (E_RNA) where: Base-Base interactions energy: -191.452 where: short stacking energy: -78.420 Base-Backbone interact. energy: -0.000 local terms energy: -84.621481 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -22.038 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -273.350413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.350413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.350413 (E_RNA) where: Base-Base interactions energy: -198.746 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.000 local terms energy: -75.892346 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -265.551395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.551395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.551395 (E_RNA) where: Base-Base interactions energy: -200.865 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.156 local terms energy: -65.631526 where: bonds (distance) C4'-P energy: -6.019 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -10.317 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: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -264.057311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.057311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.057311 (E_RNA) where: Base-Base interactions energy: -198.112 where: short stacking energy: -68.351 Base-Backbone interact. energy: -0.068 local terms energy: -66.918300 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -270.164269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.164269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.164269 (E_RNA) where: Base-Base interactions energy: -196.330 where: short stacking energy: -77.892 Base-Backbone interact. energy: -0.041 local terms energy: -73.792997 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -247.682777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.682777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.682777 (E_RNA) where: Base-Base interactions energy: -182.913 where: short stacking energy: -77.265 Base-Backbone interact. energy: -0.002 local terms energy: -65.087382 where: bonds (distance) C4'-P energy: -4.081 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -131.764224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.764224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.764224 (E_RNA) where: Base-Base interactions energy: -76.206 where: short stacking energy: -40.238 Base-Backbone interact. energy: 0.340 local terms energy: -57.856524 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -65.061034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.061034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.061034 (E_RNA) where: Base-Base interactions energy: -22.462 where: short stacking energy: -17.768 Base-Backbone interact. energy: -1.124 local terms energy: -42.702036 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -3.594 tors. eta vs tors. theta energy: 3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -283.410633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.410633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.410633 (E_RNA) where: Base-Base interactions energy: -202.997 where: short stacking energy: -82.450 Base-Backbone interact. energy: -0.000 local terms energy: -80.413603 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -20.982 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: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -277.240037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.240037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.240037 (E_RNA) where: Base-Base interactions energy: -200.408 where: short stacking energy: -82.198 Base-Backbone interact. energy: -0.591 local terms energy: -76.241127 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -23.168 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: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -275.689331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.689331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.689331 (E_RNA) where: Base-Base interactions energy: -191.990 where: short stacking energy: -80.569 Base-Backbone interact. energy: -0.854 local terms energy: -82.845640 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -273.201733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.201733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.201733 (E_RNA) where: Base-Base interactions energy: -197.470 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.000 local terms energy: -75.809901 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -267.268397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.268397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.268397 (E_RNA) where: Base-Base interactions energy: -198.200 where: short stacking energy: -81.292 Base-Backbone interact. energy: -0.042 local terms energy: -70.318495 where: bonds (distance) C4'-P energy: -9.110 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -266.632220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.632220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.632220 (E_RNA) where: Base-Base interactions energy: -193.487 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.372 local terms energy: -72.772950 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -11.121 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: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -265.776017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.776017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.776017 (E_RNA) where: Base-Base interactions energy: -189.308 where: short stacking energy: -78.327 Base-Backbone interact. energy: -0.000 local terms energy: -76.467581 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -265.560774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.560774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.560774 (E_RNA) where: Base-Base interactions energy: -189.552 where: short stacking energy: -75.670 Base-Backbone interact. energy: -0.004 local terms energy: -76.005011 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -10.744 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: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -122.968129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.968129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.968129 (E_RNA) where: Base-Base interactions energy: -69.666 where: short stacking energy: -31.464 Base-Backbone interact. energy: -0.313 local terms energy: -52.988923 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -70.581383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.581383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.581383 (E_RNA) where: Base-Base interactions energy: -17.421 where: short stacking energy: -13.864 Base-Backbone interact. energy: 0.063 local terms energy: -53.889332 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: 1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -278.223240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.223240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.223240 (E_RNA) where: Base-Base interactions energy: -197.624 where: short stacking energy: -79.546 Base-Backbone interact. energy: -0.000 local terms energy: -80.598713 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -283.995285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.995285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.995285 (E_RNA) where: Base-Base interactions energy: -201.310 where: short stacking energy: -80.204 Base-Backbone interact. energy: -0.313 local terms energy: -82.381663 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -277.125180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.125180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.125180 (E_RNA) where: Base-Base interactions energy: -201.997 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.000 local terms energy: -75.869725 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -275.541320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.541320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.541320 (E_RNA) where: Base-Base interactions energy: -197.552 where: short stacking energy: -81.753 Base-Backbone interact. energy: -0.000 local terms energy: -80.393576 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -10.772 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: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -270.701687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.701687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.701687 (E_RNA) where: Base-Base interactions energy: -199.934 where: short stacking energy: -84.050 Base-Backbone interact. energy: -0.292 local terms energy: -70.475439 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -263.271724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.271724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.271724 (E_RNA) where: Base-Base interactions energy: -194.799 where: short stacking energy: -80.500 Base-Backbone interact. energy: -0.000 local terms energy: -70.336039 where: bonds (distance) C4'-P energy: -9.496 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -272.529468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.529468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.529468 (E_RNA) where: Base-Base interactions energy: -200.142 where: short stacking energy: -77.954 Base-Backbone interact. energy: -0.003 local terms energy: -72.510251 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -229.785642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.785642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.785642 (E_RNA) where: Base-Base interactions energy: -161.109 where: short stacking energy: -67.095 Base-Backbone interact. energy: -0.001 local terms energy: -68.675694 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -10.124 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -123.560715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.560715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.560715 (E_RNA) where: Base-Base interactions energy: -70.684 where: short stacking energy: -34.891 Base-Backbone interact. energy: -0.274 local terms energy: -52.794921 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -144.086689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.086689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.086689 (E_RNA) where: Base-Base interactions energy: -98.632 where: short stacking energy: -36.281 Base-Backbone interact. energy: -0.372 local terms energy: -45.083228 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -5.383 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -276.077866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.077866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.077866 (E_RNA) where: Base-Base interactions energy: -196.160 where: short stacking energy: -77.921 Base-Backbone interact. energy: -0.000 local terms energy: -80.401633 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -276.697219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.697219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.697219 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -84.493 Base-Backbone interact. energy: -0.001 local terms energy: -77.195988 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -277.937106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.937106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.937106 (E_RNA) where: Base-Base interactions energy: -194.873 where: short stacking energy: -78.042 Base-Backbone interact. energy: -0.000 local terms energy: -83.063480 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -276.505900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.505900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.505900 (E_RNA) where: Base-Base interactions energy: -203.457 where: short stacking energy: -82.877 Base-Backbone interact. energy: -0.004 local terms energy: -73.045001 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -11.640 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -277.335664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.335664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.335664 (E_RNA) where: Base-Base interactions energy: -203.734 where: short stacking energy: -82.527 Base-Backbone interact. energy: -0.000 local terms energy: -73.602079 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -10.774 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -234.243015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.243015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.243015 (E_RNA) where: Base-Base interactions energy: -163.447 where: short stacking energy: -69.373 Base-Backbone interact. energy: -0.033 local terms energy: -71.376752 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -8.950 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: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -262.225814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.225814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.225814 (E_RNA) where: Base-Base interactions energy: -190.153 where: short stacking energy: -81.179 Base-Backbone interact. energy: -0.003 local terms energy: -72.069701 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -19.564 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -114.916849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.916849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.916849 (E_RNA) where: Base-Base interactions energy: -68.187 where: short stacking energy: -32.676 Base-Backbone interact. energy: -0.524 local terms energy: -49.201218 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -183.554683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.554683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.554683 (E_RNA) where: Base-Base interactions energy: -115.985 where: short stacking energy: -50.660 Base-Backbone interact. energy: -0.046 local terms energy: -68.231137 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -161.320244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.320244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.320244 (E_RNA) where: Base-Base interactions energy: -107.996 where: short stacking energy: -45.953 Base-Backbone interact. energy: -0.048 local terms energy: -53.275850 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -11.370 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -10.309 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: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -281.811112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.811112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.811112 (E_RNA) where: Base-Base interactions energy: -201.585 where: short stacking energy: -83.736 Base-Backbone interact. energy: -0.000 local terms energy: -80.276626 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -281.131131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.131131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.131131 (E_RNA) where: Base-Base interactions energy: -198.312 where: short stacking energy: -82.145 Base-Backbone interact. energy: -0.128 local terms energy: -82.691356 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -275.249700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.249700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.249700 (E_RNA) where: Base-Base interactions energy: -198.616 where: short stacking energy: -79.693 Base-Backbone interact. energy: -0.001 local terms energy: -76.632723 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -9.457 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -12.006 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -277.784095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.784095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.784095 (E_RNA) where: Base-Base interactions energy: -194.812 where: short stacking energy: -81.350 Base-Backbone interact. energy: -0.000 local terms energy: -82.971889 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -270.046986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.046986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.046986 (E_RNA) where: Base-Base interactions energy: -193.467 where: short stacking energy: -83.486 Base-Backbone interact. energy: -0.002 local terms energy: -76.577106 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -243.837095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.837095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.837095 (E_RNA) where: Base-Base interactions energy: -171.036 where: short stacking energy: -72.810 Base-Backbone interact. energy: -0.006 local terms energy: -72.794503 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -264.306007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.306007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.306007 (E_RNA) where: Base-Base interactions energy: -191.772 where: short stacking energy: -81.729 Base-Backbone interact. energy: -0.001 local terms energy: -72.532562 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -20.090 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: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -133.886961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.886961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.886961 (E_RNA) where: Base-Base interactions energy: -84.104 where: short stacking energy: -44.977 Base-Backbone interact. energy: -0.113 local terms energy: -49.669632 where: bonds (distance) C4'-P energy: -9.120 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -6.975 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: 58 Temperature: 1.300000 Total energy: -195.000097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.000097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.000097 (E_RNA) where: Base-Base interactions energy: -137.107 where: short stacking energy: -62.713 Base-Backbone interact. energy: -0.109 local terms energy: -57.784563 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -154.888140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.888140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.888140 (E_RNA) where: Base-Base interactions energy: -104.460 where: short stacking energy: -48.011 Base-Backbone interact. energy: -0.375 local terms energy: -50.053130 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -11.015 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -284.087430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.087430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.087430 (E_RNA) where: Base-Base interactions energy: -203.847 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.001 local terms energy: -80.239226 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -273.587336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.587336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.587336 (E_RNA) where: Base-Base interactions energy: -196.218 where: short stacking energy: -79.467 Base-Backbone interact. energy: -0.003 local terms energy: -77.392815 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -9.740 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: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -275.117241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.117241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.117241 (E_RNA) where: Base-Base interactions energy: -199.001 where: short stacking energy: -80.988 Base-Backbone interact. energy: -0.003 local terms energy: -76.113831 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -11.789 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: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -273.996811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.996811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.996811 (E_RNA) where: Base-Base interactions energy: -198.471 where: short stacking energy: -81.187 Base-Backbone interact. energy: -0.000 local terms energy: -75.525866 where: bonds (distance) C4'-P energy: -8.984 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -21.942 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: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -266.294190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.294190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.294190 (E_RNA) where: Base-Base interactions energy: -197.027 where: short stacking energy: -79.690 Base-Backbone interact. energy: -0.003 local terms energy: -69.264198 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -8.691 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -262.524607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.524607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.524607 (E_RNA) where: Base-Base interactions energy: -193.014 where: short stacking energy: -79.218 Base-Backbone interact. energy: -0.697 local terms energy: -68.813277 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -9.417 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -19.803 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -230.993112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.993112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.993112 (E_RNA) where: Base-Base interactions energy: -165.318 where: short stacking energy: -65.864 Base-Backbone interact. energy: -0.010 local terms energy: -66.301677 where: bonds (distance) C4'-P energy: -9.129 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -11.439 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: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -227.147124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.147124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.147124 (E_RNA) where: Base-Base interactions energy: -165.011 where: short stacking energy: -68.623 Base-Backbone interact. energy: -0.124 local terms energy: -62.011991 where: bonds (distance) C4'-P energy: -8.515 bonds (distance) P-C4' energy: -10.538 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -17.923 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: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -132.201275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.201275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.201275 (E_RNA) where: Base-Base interactions energy: -85.128 where: short stacking energy: -42.787 Base-Backbone interact. energy: -0.081 local terms energy: -48.915235 where: bonds (distance) C4'-P energy: -6.311 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -153.137645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.137645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.137645 (E_RNA) where: Base-Base interactions energy: -100.757 where: short stacking energy: -44.559 Base-Backbone interact. energy: -0.398 local terms energy: -51.982524 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -4.747 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: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -286.525004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.525004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.525004 (E_RNA) where: Base-Base interactions energy: -203.323 where: short stacking energy: -86.188 Base-Backbone interact. energy: -0.001 local terms energy: -83.347278 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -280.021117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.021117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.021117 (E_RNA) where: Base-Base interactions energy: -203.425 where: short stacking energy: -84.337 Base-Backbone interact. energy: -0.003 local terms energy: -77.041101 where: bonds (distance) C4'-P energy: -8.663 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -274.437578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.437578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.437578 (E_RNA) where: Base-Base interactions energy: -197.206 where: short stacking energy: -80.549 Base-Backbone interact. energy: -0.000 local terms energy: -77.231084 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -22.126 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: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -272.979135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.979135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.979135 (E_RNA) where: Base-Base interactions energy: -198.347 where: short stacking energy: -82.222 Base-Backbone interact. energy: -0.001 local terms energy: -74.631057 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -273.179874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.179874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.179874 (E_RNA) where: Base-Base interactions energy: -193.942 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.002 local terms energy: -79.729396 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -10.811 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -268.050168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.050168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.050168 (E_RNA) where: Base-Base interactions energy: -196.372 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.001 local terms energy: -72.617154 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -262.823528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.823528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.823528 (E_RNA) where: Base-Base interactions energy: -190.052 where: short stacking energy: -77.361 Base-Backbone interact. energy: -0.022 local terms energy: -72.749327 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -21.099 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -257.121452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.121452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.121452 (E_RNA) where: Base-Base interactions energy: -185.980 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.001 local terms energy: -71.140569 where: bonds (distance) C4'-P energy: -9.579 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -9.668 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: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -172.308306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.308306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.308306 (E_RNA) where: Base-Base interactions energy: -113.500 where: short stacking energy: -43.097 Base-Backbone interact. energy: -0.159 local terms energy: -59.762102 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -130.961846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.961846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.961846 (E_RNA) where: Base-Base interactions energy: -89.972 where: short stacking energy: -33.262 Base-Backbone interact. energy: -0.092 local terms energy: -41.202765 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -3.433 tors. eta vs tors. theta energy: -1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -281.885663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.885663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.885663 (E_RNA) where: Base-Base interactions energy: -203.326 where: short stacking energy: -82.421 Base-Backbone interact. energy: -0.289 local terms energy: -78.429180 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -275.875284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.875284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.875284 (E_RNA) where: Base-Base interactions energy: -196.905 where: short stacking energy: -81.171 Base-Backbone interact. energy: -0.000 local terms energy: -78.969616 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -272.724316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.724316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.724316 (E_RNA) where: Base-Base interactions energy: -195.953 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.003 local terms energy: -76.863563 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -278.845800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.845800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.845800 (E_RNA) where: Base-Base interactions energy: -204.733 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.001 local terms energy: -74.112316 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -263.483648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.483648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.483648 (E_RNA) where: Base-Base interactions energy: -190.649 where: short stacking energy: -74.402 Base-Backbone interact. energy: -0.427 local terms energy: -72.408053 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -262.890160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.890160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.890160 (E_RNA) where: Base-Base interactions energy: -189.881 where: short stacking energy: -78.779 Base-Backbone interact. energy: -0.122 local terms energy: -72.886771 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -21.716 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: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -265.726326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.726326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.726326 (E_RNA) where: Base-Base interactions energy: -193.867 where: short stacking energy: -79.959 Base-Backbone interact. energy: -0.000 local terms energy: -71.859227 where: bonds (distance) C4'-P energy: -10.167 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -263.608488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.608488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.608488 (E_RNA) where: Base-Base interactions energy: -194.569 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.000 local terms energy: -69.039133 where: bonds (distance) C4'-P energy: -10.113 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -167.596018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.596018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.596018 (E_RNA) where: Base-Base interactions energy: -117.230 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.635 local terms energy: -49.730407 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -8.087 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: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -98.128360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.128360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.128360 (E_RNA) where: Base-Base interactions energy: -57.180 where: short stacking energy: -26.246 Base-Backbone interact. energy: 0.052 local terms energy: -41.000389 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -279.403835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.403835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.403835 (E_RNA) where: Base-Base interactions energy: -198.389 where: short stacking energy: -83.246 Base-Backbone interact. energy: -0.001 local terms energy: -81.014174 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -280.329720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.329720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.329720 (E_RNA) where: Base-Base interactions energy: -202.829 where: short stacking energy: -82.170 Base-Backbone interact. energy: -0.001 local terms energy: -77.500242 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -20.257 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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -276.619320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.619320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.619320 (E_RNA) where: Base-Base interactions energy: -195.862 where: short stacking energy: -79.842 Base-Backbone interact. energy: -0.570 local terms energy: -80.187018 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -11.381 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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -269.638662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.638662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.638662 (E_RNA) where: Base-Base interactions energy: -198.175 where: short stacking energy: -82.040 Base-Backbone interact. energy: -0.003 local terms energy: -71.495961 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -270.392610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.392610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.392610 (E_RNA) where: Base-Base interactions energy: -194.051 where: short stacking energy: -76.389 Base-Backbone interact. energy: -0.000 local terms energy: -76.527619 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -266.601787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.601787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.601787 (E_RNA) where: Base-Base interactions energy: -187.745 where: short stacking energy: -77.219 Base-Backbone interact. energy: -0.148 local terms energy: -78.709174 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -265.663905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.663905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.663905 (E_RNA) where: Base-Base interactions energy: -192.718 where: short stacking energy: -81.071 Base-Backbone interact. energy: -0.002 local terms energy: -72.943907 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -10.700 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -253.485353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.485353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.485353 (E_RNA) where: Base-Base interactions energy: -188.914 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.006 local terms energy: -64.565242 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -19.317 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: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -80.209060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.209060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.209060 (E_RNA) where: Base-Base interactions energy: -26.222 where: short stacking energy: -19.789 Base-Backbone interact. energy: -0.707 local terms energy: -53.279696 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -5.930 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -149.219803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.219803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.219803 (E_RNA) where: Base-Base interactions energy: -108.511 where: short stacking energy: -35.679 Base-Backbone interact. energy: -0.290 local terms energy: -41.404497 where: bonds (distance) C4'-P energy: -6.917 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -279.931876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.931876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.931876 (E_RNA) where: Base-Base interactions energy: -201.830 where: short stacking energy: -81.423 Base-Backbone interact. energy: -0.001 local terms energy: -78.319177 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -277.235671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.235671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.235671 (E_RNA) where: Base-Base interactions energy: -198.763 where: short stacking energy: -81.497 Base-Backbone interact. energy: -0.002 local terms energy: -78.679363 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -276.448048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.448048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.448048 (E_RNA) where: Base-Base interactions energy: -192.968 where: short stacking energy: -79.340 Base-Backbone interact. energy: -0.000 local terms energy: -83.977704 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -272.778708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.778708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.778708 (E_RNA) where: Base-Base interactions energy: -200.602 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.001 local terms energy: -72.240919 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -272.432874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.432874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.432874 (E_RNA) where: Base-Base interactions energy: -200.664 where: short stacking energy: -79.673 Base-Backbone interact. energy: -0.001 local terms energy: -73.707447 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -269.204636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.204636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.204636 (E_RNA) where: Base-Base interactions energy: -193.578 where: short stacking energy: -77.840 Base-Backbone interact. energy: -0.000 local terms energy: -75.626252 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -22.594 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -262.984911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.984911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.984911 (E_RNA) where: Base-Base interactions energy: -192.651 where: short stacking energy: -79.883 Base-Backbone interact. energy: -0.021 local terms energy: -75.737951 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -261.297254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.297254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.297254 (E_RNA) where: Base-Base interactions energy: -189.721 where: short stacking energy: -78.999 Base-Backbone interact. energy: -0.044 local terms energy: -71.532299 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -95.361216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.361216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.361216 (E_RNA) where: Base-Base interactions energy: -52.849 where: short stacking energy: -31.435 Base-Backbone interact. energy: -0.469 local terms energy: -43.341487 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -121.479295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.479295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.479295 (E_RNA) where: Base-Base interactions energy: -75.677 where: short stacking energy: -34.115 Base-Backbone interact. energy: -0.348 local terms energy: -45.506509 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: 0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -285.357148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.357148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.357148 (E_RNA) where: Base-Base interactions energy: -204.240 where: short stacking energy: -81.028 Base-Backbone interact. energy: -0.000 local terms energy: -83.478143 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -278.931850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.931850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.931850 (E_RNA) where: Base-Base interactions energy: -199.306 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.041 local terms energy: -79.584642 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -22.079 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: 64 Temperature: 1.000000 Total energy: -276.496958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.496958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.496958 (E_RNA) where: Base-Base interactions energy: -199.240 where: short stacking energy: -80.399 Base-Backbone interact. energy: -0.001 local terms energy: -77.255557 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -7.167 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -273.276123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.276123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.276123 (E_RNA) where: Base-Base interactions energy: -192.690 where: short stacking energy: -79.665 Base-Backbone interact. energy: -0.000 local terms energy: -80.644468 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -272.782532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.782532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.782532 (E_RNA) where: Base-Base interactions energy: -196.812 where: short stacking energy: -79.546 Base-Backbone interact. energy: -0.239 local terms energy: -75.731632 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -11.738 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -268.583885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.583885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.583885 (E_RNA) where: Base-Base interactions energy: -192.743 where: short stacking energy: -81.702 Base-Backbone interact. energy: 0.371 local terms energy: -76.211955 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -263.555345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.555345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.555345 (E_RNA) where: Base-Base interactions energy: -192.027 where: short stacking energy: -77.203 Base-Backbone interact. energy: -0.551 local terms energy: -71.603985 where: bonds (distance) C4'-P energy: -10.168 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -255.777664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.777664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.777664 (E_RNA) where: Base-Base interactions energy: -185.549 where: short stacking energy: -72.273 Base-Backbone interact. energy: -0.458 local terms energy: -73.588341 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.818 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -81.065915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.065915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.065915 (E_RNA) where: Base-Base interactions energy: -36.260 where: short stacking energy: -30.956 Base-Backbone interact. energy: -0.163 local terms energy: -46.818129 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -78.147881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.147881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.147881 (E_RNA) where: Base-Base interactions energy: -29.720 where: short stacking energy: -20.292 Base-Backbone interact. energy: -0.284 local terms energy: -48.143222 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: 2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -281.266887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.266887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.266887 (E_RNA) where: Base-Base interactions energy: -201.315 where: short stacking energy: -77.905 Base-Backbone interact. energy: -0.000 local terms energy: -81.349526 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -281.097495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.097495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.097495 (E_RNA) where: Base-Base interactions energy: -196.323 where: short stacking energy: -81.256 Base-Backbone interact. energy: -0.000 local terms energy: -85.695553 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -277.331308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.331308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.331308 (E_RNA) where: Base-Base interactions energy: -198.974 where: short stacking energy: -79.739 Base-Backbone interact. energy: -0.002 local terms energy: -78.482621 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -10.725 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: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -273.449374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.449374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.449374 (E_RNA) where: Base-Base interactions energy: -191.258 where: short stacking energy: -80.618 Base-Backbone interact. energy: -0.172 local terms energy: -82.018793 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -22.505 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: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -270.397056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.397056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.397056 (E_RNA) where: Base-Base interactions energy: -195.932 where: short stacking energy: -76.985 Base-Backbone interact. energy: -0.005 local terms energy: -74.460194 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -21.433 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: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -269.479644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.479644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.479644 (E_RNA) where: Base-Base interactions energy: -195.747 where: short stacking energy: -76.569 Base-Backbone interact. energy: -0.000 local terms energy: -74.548422 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -269.744586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.744586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.744586 (E_RNA) where: Base-Base interactions energy: -193.307 where: short stacking energy: -83.264 Base-Backbone interact. energy: -0.000 local terms energy: -76.572841 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.289 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: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -257.146822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.146822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.146822 (E_RNA) where: Base-Base interactions energy: -192.177 where: short stacking energy: -77.922 Base-Backbone interact. energy: -0.173 local terms energy: -67.119388 where: bonds (distance) C4'-P energy: -8.759 bonds (distance) P-C4' energy: -10.645 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -111.980827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.980827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.980827 (E_RNA) where: Base-Base interactions energy: -53.964 where: short stacking energy: -20.693 Base-Backbone interact. energy: 1.575 local terms energy: -60.237122 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -11.317 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: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -88.857865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.857865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.857865 (E_RNA) where: Base-Base interactions energy: -44.312 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.073 local terms energy: -44.647741 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -6.031 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: 2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -284.016097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.016097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.016097 (E_RNA) where: Base-Base interactions energy: -199.250 where: short stacking energy: -83.981 Base-Backbone interact. energy: -0.000 local terms energy: -84.765930 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -22.778 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: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -274.838013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.838013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.838013 (E_RNA) where: Base-Base interactions energy: -195.623 where: short stacking energy: -81.189 Base-Backbone interact. energy: -0.123 local terms energy: -80.063834 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -274.678254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.678254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.678254 (E_RNA) where: Base-Base interactions energy: -195.453 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.211 local terms energy: -79.014773 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -275.423403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.423403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.423403 (E_RNA) where: Base-Base interactions energy: -200.910 where: short stacking energy: -81.255 Base-Backbone interact. energy: -0.000 local terms energy: -74.577620 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -273.063270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.063270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.063270 (E_RNA) where: Base-Base interactions energy: -196.102 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.006 local terms energy: -77.372214 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -272.414616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.414616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.414616 (E_RNA) where: Base-Base interactions energy: -198.338 where: short stacking energy: -81.624 Base-Backbone interact. energy: -0.000 local terms energy: -74.076185 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -266.220030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.220030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.220030 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -74.998 Base-Backbone interact. energy: -0.123 local terms energy: -74.755703 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -270.150380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.150380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.150380 (E_RNA) where: Base-Base interactions energy: -200.423 where: short stacking energy: -82.195 Base-Backbone interact. energy: -0.041 local terms energy: -69.968286 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -89.062229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.062229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.062229 (E_RNA) where: Base-Base interactions energy: -44.734 where: short stacking energy: -25.110 Base-Backbone interact. energy: -0.130 local terms energy: -44.724965 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -68.771568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.771568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.771568 (E_RNA) where: Base-Base interactions energy: -16.069 where: short stacking energy: -11.017 Base-Backbone interact. energy: 2.348 local terms energy: -55.504605 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -288.188444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.188444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.188444 (E_RNA) where: Base-Base interactions energy: -206.446 where: short stacking energy: -85.885 Base-Backbone interact. energy: -0.000 local terms energy: -81.742198 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -23.473 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -278.987635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.987635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.987635 (E_RNA) where: Base-Base interactions energy: -196.885 where: short stacking energy: -77.694 Base-Backbone interact. energy: -0.575 local terms energy: -82.491057 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -273.207655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.207655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.207655 (E_RNA) where: Base-Base interactions energy: -196.029 where: short stacking energy: -79.137 Base-Backbone interact. energy: -0.000 local terms energy: -78.384461 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -276.607112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.607112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.607112 (E_RNA) where: Base-Base interactions energy: -197.800 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.041 local terms energy: -78.765979 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -270.628345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.628345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.628345 (E_RNA) where: Base-Base interactions energy: -197.668 where: short stacking energy: -81.519 Base-Backbone interact. energy: -0.000 local terms energy: -72.960228 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -9.835 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -12.206 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: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -269.173058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.173058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.173058 (E_RNA) where: Base-Base interactions energy: -192.855 where: short stacking energy: -74.373 Base-Backbone interact. energy: -0.280 local terms energy: -76.037798 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -256.736768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.736768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.736768 (E_RNA) where: Base-Base interactions energy: -190.797 where: short stacking energy: -75.298 Base-Backbone interact. energy: -0.813 local terms energy: -65.127090 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -268.917429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.917429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.917429 (E_RNA) where: Base-Base interactions energy: -192.303 where: short stacking energy: -78.635 Base-Backbone interact. energy: -0.001 local terms energy: -77.729167 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -20.952 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: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -71.481961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.481961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.481961 (E_RNA) where: Base-Base interactions energy: -25.975 where: short stacking energy: -19.479 Base-Backbone interact. energy: -0.393 local terms energy: -45.113927 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: 3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -76.831676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.831676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.831676 (E_RNA) where: Base-Base interactions energy: -39.673 where: short stacking energy: -31.451 Base-Backbone interact. energy: -0.073 local terms energy: -42.017261 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -7.362 flat angles P-C4'-P energy: -3.504 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -278.690248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.690248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.690248 (E_RNA) where: Base-Base interactions energy: -200.672 where: short stacking energy: -80.879 Base-Backbone interact. energy: -0.000 local terms energy: -78.018198 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -272.780976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.780976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.780976 (E_RNA) where: Base-Base interactions energy: -196.704 where: short stacking energy: -80.635 Base-Backbone interact. energy: -0.002 local terms energy: -77.207177 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -273.710854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.710854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.710854 (E_RNA) where: Base-Base interactions energy: -202.741 where: short stacking energy: -83.393 Base-Backbone interact. energy: -0.158 local terms energy: -70.811748 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -20.924 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: 68 Temperature: 1.050000 Total energy: -271.187435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.187435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.187435 (E_RNA) where: Base-Base interactions energy: -198.508 where: short stacking energy: -81.256 Base-Backbone interact. energy: -0.000 local terms energy: -73.492445 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -10.933 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: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -270.704172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.704172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.704172 (E_RNA) where: Base-Base interactions energy: -193.527 where: short stacking energy: -78.277 Base-Backbone interact. energy: -0.000 local terms energy: -77.588702 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -266.526078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.526078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.526078 (E_RNA) where: Base-Base interactions energy: -196.635 where: short stacking energy: -76.056 Base-Backbone interact. energy: 0.599 local terms energy: -70.489814 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -265.643870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.643870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.643870 (E_RNA) where: Base-Base interactions energy: -190.017 where: short stacking energy: -79.223 Base-Backbone interact. energy: -0.000 local terms energy: -75.956641 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -251.519253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.519253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.519253 (E_RNA) where: Base-Base interactions energy: -188.142 where: short stacking energy: -76.201 Base-Backbone interact. energy: -0.324 local terms energy: -66.434453 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -81.864319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.864319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.864319 (E_RNA) where: Base-Base interactions energy: -44.469 where: short stacking energy: -22.441 Base-Backbone interact. energy: -0.941 local terms energy: -36.454409 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -5.160 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -0.102 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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -66.950182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.950182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.950182 (E_RNA) where: Base-Base interactions energy: -17.452 where: short stacking energy: -11.227 Base-Backbone interact. energy: -1.553 local terms energy: -49.155926 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -281.106702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.106702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.106702 (E_RNA) where: Base-Base interactions energy: -201.068 where: short stacking energy: -82.737 Base-Backbone interact. energy: -0.001 local terms energy: -80.349322 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -279.027317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.027317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.027317 (E_RNA) where: Base-Base interactions energy: -201.103 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.290 local terms energy: -77.634092 where: bonds (distance) C4'-P energy: -10.540 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -277.897516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.897516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.897516 (E_RNA) where: Base-Base interactions energy: -193.572 where: short stacking energy: -81.385 Base-Backbone interact. energy: -0.180 local terms energy: -84.145530 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -266.383655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.383655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.383655 (E_RNA) where: Base-Base interactions energy: -198.557 where: short stacking energy: -81.583 Base-Backbone interact. energy: -0.000 local terms energy: -68.059350 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -261.598355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.598355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.598355 (E_RNA) where: Base-Base interactions energy: -197.575 where: short stacking energy: -80.421 Base-Backbone interact. energy: -0.007 local terms energy: -65.759355 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -20.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -265.858598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.858598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.858598 (E_RNA) where: Base-Base interactions energy: -192.427 where: short stacking energy: -74.292 Base-Backbone interact. energy: -0.631 local terms energy: -74.710061 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -267.476721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.476721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.476721 (E_RNA) where: Base-Base interactions energy: -194.786 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.000 local terms energy: -72.690746 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -23.654 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: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -259.292989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.292989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.292989 (E_RNA) where: Base-Base interactions energy: -187.371 where: short stacking energy: -72.323 Base-Backbone interact. energy: -0.011 local terms energy: -72.837645 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -80.193729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.193729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.193729 (E_RNA) where: Base-Base interactions energy: -40.122 where: short stacking energy: -32.815 Base-Backbone interact. energy: 2.217 local terms energy: -42.289613 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -5.029 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -67.648957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.648957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.648957 (E_RNA) where: Base-Base interactions energy: -26.204 where: short stacking energy: -19.379 Base-Backbone interact. energy: -1.103 local terms energy: -40.364255 where: bonds (distance) C4'-P energy: -9.458 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: 2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -281.337110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.337110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.337110 (E_RNA) where: Base-Base interactions energy: -204.567 where: short stacking energy: -83.321 Base-Backbone interact. energy: -0.000 local terms energy: -77.144739 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -14.026 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: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -281.527281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.527281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.527281 (E_RNA) where: Base-Base interactions energy: -200.413 where: short stacking energy: -82.000 Base-Backbone interact. energy: -0.742 local terms energy: -80.372117 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -284.138997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.138997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.138997 (E_RNA) where: Base-Base interactions energy: -203.229 where: short stacking energy: -81.813 Base-Backbone interact. energy: -0.000 local terms energy: -81.023845 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -273.173705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.173705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.173705 (E_RNA) where: Base-Base interactions energy: -195.240 where: short stacking energy: -79.783 Base-Backbone interact. energy: -0.414 local terms energy: -77.520055 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -273.844474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.844474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.844474 (E_RNA) where: Base-Base interactions energy: -195.887 where: short stacking energy: -80.869 Base-Backbone interact. energy: -0.000 local terms energy: -77.957334 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -22.362 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: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -264.292383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.292383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.292383 (E_RNA) where: Base-Base interactions energy: -195.543 where: short stacking energy: -79.456 Base-Backbone interact. energy: -0.001 local terms energy: -69.059501 where: bonds (distance) C4'-P energy: -7.521 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -257.645448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.645448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.645448 (E_RNA) where: Base-Base interactions energy: -185.974 where: short stacking energy: -60.975 Base-Backbone interact. energy: -0.046 local terms energy: -71.624691 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -16.059 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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -274.225708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.225708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.225708 (E_RNA) where: Base-Base interactions energy: -195.085 where: short stacking energy: -77.365 Base-Backbone interact. energy: -0.000 local terms energy: -79.140927 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -11.991 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: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -75.580005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.580005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.580005 (E_RNA) where: Base-Base interactions energy: -23.939 where: short stacking energy: -23.471 Base-Backbone interact. energy: -0.349 local terms energy: -51.923021 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -76.222798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.222798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.222798 (E_RNA) where: Base-Base interactions energy: -42.796 where: short stacking energy: -15.915 Base-Backbone interact. energy: -0.770 local terms energy: -32.656789 where: bonds (distance) C4'-P energy: -8.535 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -2.520 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -280.797419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.797419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.797419 (E_RNA) where: Base-Base interactions energy: -199.428 where: short stacking energy: -82.946 Base-Backbone interact. energy: -0.000 local terms energy: -81.599060 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -284.342145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.342145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.342145 (E_RNA) where: Base-Base interactions energy: -201.152 where: short stacking energy: -78.067 Base-Backbone interact. energy: -0.001 local terms energy: -83.189570 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -273.583611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.583611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.583611 (E_RNA) where: Base-Base interactions energy: -194.597 where: short stacking energy: -80.394 Base-Backbone interact. energy: -0.295 local terms energy: -78.692470 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -265.943667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.943667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.943667 (E_RNA) where: Base-Base interactions energy: -197.348 where: short stacking energy: -80.848 Base-Backbone interact. energy: -0.002 local terms energy: -68.594004 where: bonds (distance) C4'-P energy: -3.601 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -22.429 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: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -273.277813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.277813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.277813 (E_RNA) where: Base-Base interactions energy: -193.550 where: short stacking energy: -76.686 Base-Backbone interact. energy: -0.000 local terms energy: -80.408443 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -271.394245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.394245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.394245 (E_RNA) where: Base-Base interactions energy: -194.562 where: short stacking energy: -81.223 Base-Backbone interact. energy: -0.031 local terms energy: -76.801080 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -267.776120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.776120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.776120 (E_RNA) where: Base-Base interactions energy: -194.650 where: short stacking energy: -77.715 Base-Backbone interact. energy: -0.335 local terms energy: -72.791491 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -10.703 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -267.206946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.206946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.206946 (E_RNA) where: Base-Base interactions energy: -192.063 where: short stacking energy: -76.526 Base-Backbone interact. energy: -0.000 local terms energy: -75.144019 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -76.969814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.969814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.969814 (E_RNA) where: Base-Base interactions energy: -35.066 where: short stacking energy: -23.633 Base-Backbone interact. energy: 0.060 local terms energy: -43.529076 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: 0.371 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: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -78.676461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.676461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.676461 (E_RNA) where: Base-Base interactions energy: -33.754 where: short stacking energy: -23.362 Base-Backbone interact. energy: -0.237 local terms energy: -46.294705 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: 0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -280.040835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.040835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.040835 (E_RNA) where: Base-Base interactions energy: -204.111 where: short stacking energy: -81.651 Base-Backbone interact. energy: -0.156 local terms energy: -75.817561 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -282.534080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.534080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.534080 (E_RNA) where: Base-Base interactions energy: -201.701 where: short stacking energy: -80.994 Base-Backbone interact. energy: -0.042 local terms energy: -80.932982 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -276.494760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.494760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.494760 (E_RNA) where: Base-Base interactions energy: -198.903 where: short stacking energy: -81.470 Base-Backbone interact. energy: -0.000 local terms energy: -77.591051 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -278.815874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.815874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.815874 (E_RNA) where: Base-Base interactions energy: -202.861 where: short stacking energy: -82.428 Base-Backbone interact. energy: -0.000 local terms energy: -75.954529 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -12.358 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -270.629872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.629872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.629872 (E_RNA) where: Base-Base interactions energy: -194.371 where: short stacking energy: -78.104 Base-Backbone interact. energy: -0.014 local terms energy: -77.239539 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -11.622 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -265.833111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.833111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.833111 (E_RNA) where: Base-Base interactions energy: -188.174 where: short stacking energy: -83.542 Base-Backbone interact. energy: -0.037 local terms energy: -77.742554 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -260.629631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.629631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.629631 (E_RNA) where: Base-Base interactions energy: -188.005 where: short stacking energy: -75.630 Base-Backbone interact. energy: -0.001 local terms energy: -72.623501 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -21.291 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: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -272.012295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.012295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.012295 (E_RNA) where: Base-Base interactions energy: -191.342 where: short stacking energy: -79.734 Base-Backbone interact. energy: -0.592 local terms energy: -80.077983 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -80.426671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.426671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.426671 (E_RNA) where: Base-Base interactions energy: -25.969 where: short stacking energy: -21.514 Base-Backbone interact. energy: -0.116 local terms energy: -54.758356 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -75.710797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.710797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.710797 (E_RNA) where: Base-Base interactions energy: -39.354 where: short stacking energy: -13.249 Base-Backbone interact. energy: -0.408 local terms energy: -36.268722 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -9.536 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: 7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -282.468948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.468948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.468948 (E_RNA) where: Base-Base interactions energy: -201.325 where: short stacking energy: -82.005 Base-Backbone interact. energy: -0.000 local terms energy: -81.492487 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -276.177203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.177203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.177203 (E_RNA) where: Base-Base interactions energy: -198.601 where: short stacking energy: -82.682 Base-Backbone interact. energy: -0.001 local terms energy: -77.697007 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -278.765652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.765652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.765652 (E_RNA) where: Base-Base interactions energy: -199.716 where: short stacking energy: -79.027 Base-Backbone interact. energy: -0.115 local terms energy: -78.935286 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -272.245718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.245718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.245718 (E_RNA) where: Base-Base interactions energy: -197.385 where: short stacking energy: -80.194 Base-Backbone interact. energy: -0.001 local terms energy: -76.091813 where: bonds (distance) C4'-P energy: -9.326 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -272.865685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.865685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.865685 (E_RNA) where: Base-Base interactions energy: -198.249 where: short stacking energy: -81.740 Base-Backbone interact. energy: -0.000 local terms energy: -74.615932 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -272.135569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.135569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.135569 (E_RNA) where: Base-Base interactions energy: -198.941 where: short stacking energy: -86.020 Base-Backbone interact. energy: -0.171 local terms energy: -73.202367 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -259.830627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.830627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.830627 (E_RNA) where: Base-Base interactions energy: -186.750 where: short stacking energy: -75.757 Base-Backbone interact. energy: -0.000 local terms energy: -74.271693 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -10.424 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -268.797389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.797389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.797389 (E_RNA) where: Base-Base interactions energy: -196.246 where: short stacking energy: -75.988 Base-Backbone interact. energy: -0.279 local terms energy: -72.272081 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -21.837 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: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -95.873606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.873606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.873606 (E_RNA) where: Base-Base interactions energy: -55.741 where: short stacking energy: -21.592 Base-Backbone interact. energy: -0.150 local terms energy: -40.189956 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -3.210 tors. eta vs tors. theta energy: 2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -82.674164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.674164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.674164 (E_RNA) where: Base-Base interactions energy: -37.193 where: short stacking energy: -20.182 Base-Backbone interact. energy: -0.542 local terms energy: -45.851243 where: bonds (distance) C4'-P energy: -9.807 bonds (distance) P-C4' energy: -9.687 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -284.183533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.183533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.183533 (E_RNA) where: Base-Base interactions energy: -205.808 where: short stacking energy: -84.176 Base-Backbone interact. energy: -0.003 local terms energy: -78.372540 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -280.150709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.150709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.150709 (E_RNA) where: Base-Base interactions energy: -201.129 where: short stacking energy: -81.046 Base-Backbone interact. energy: -0.001 local terms energy: -80.674636 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -276.584572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.584572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.584572 (E_RNA) where: Base-Base interactions energy: -194.357 where: short stacking energy: -79.006 Base-Backbone interact. energy: -0.041 local terms energy: -82.187112 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -23.359 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -268.692125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.692125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.692125 (E_RNA) where: Base-Base interactions energy: -190.141 where: short stacking energy: -76.892 Base-Backbone interact. energy: -0.000 local terms energy: -78.550725 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -22.418 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: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -272.321455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.321455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.321455 (E_RNA) where: Base-Base interactions energy: -199.712 where: short stacking energy: -78.338 Base-Backbone interact. energy: -0.001 local terms energy: -72.608761 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -20.360 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: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -263.668291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.668291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.668291 (E_RNA) where: Base-Base interactions energy: -195.367 where: short stacking energy: -80.221 Base-Backbone interact. energy: -0.000 local terms energy: -68.300758 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -9.694 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -262.437423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.437423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.437423 (E_RNA) where: Base-Base interactions energy: -193.495 where: short stacking energy: -78.805 Base-Backbone interact. energy: -0.591 local terms energy: -68.351432 where: bonds (distance) C4'-P energy: -8.564 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -264.289037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.289037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.289037 (E_RNA) where: Base-Base interactions energy: -191.580 where: short stacking energy: -79.284 Base-Backbone interact. energy: -0.000 local terms energy: -74.270511 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -82.817706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.817706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.817706 (E_RNA) where: Base-Base interactions energy: -37.388 where: short stacking energy: -29.155 Base-Backbone interact. energy: -0.184 local terms energy: -45.245856 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -74.467008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.467008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.467008 (E_RNA) where: Base-Base interactions energy: -37.349 where: short stacking energy: -15.194 Base-Backbone interact. energy: -0.272 local terms energy: -36.846362 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: 5.885 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: 75 Temperature: 0.900000 Total energy: -284.680026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.680026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.680026 (E_RNA) where: Base-Base interactions energy: -201.249 where: short stacking energy: -82.150 Base-Backbone interact. energy: -0.631 local terms energy: -82.799287 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -22.494 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -279.703604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.703604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.703604 (E_RNA) where: Base-Base interactions energy: -203.966 where: short stacking energy: -82.739 Base-Backbone interact. energy: -0.001 local terms energy: -76.133685 where: bonds (distance) C4'-P energy: -8.626 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -272.161610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.161610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.161610 (E_RNA) where: Base-Base interactions energy: -190.289 where: short stacking energy: -76.721 Base-Backbone interact. energy: -0.003 local terms energy: -81.872349 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -277.809013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.809013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.809013 (E_RNA) where: Base-Base interactions energy: -195.793 where: short stacking energy: -80.510 Base-Backbone interact. energy: -0.000 local terms energy: -82.030391 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -269.772270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.772270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.772270 (E_RNA) where: Base-Base interactions energy: -196.994 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.001 local terms energy: -72.777287 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -263.624275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.624275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.624275 (E_RNA) where: Base-Base interactions energy: -195.685 where: short stacking energy: -80.149 Base-Backbone interact. energy: -0.000 local terms energy: -67.938770 where: bonds (distance) C4'-P energy: -7.843 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -21.172 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -256.550646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.550646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.550646 (E_RNA) where: Base-Base interactions energy: -191.716 where: short stacking energy: -74.816 Base-Backbone interact. energy: -0.886 local terms energy: -65.949955 where: bonds (distance) C4'-P energy: -10.739 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -258.150420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.150420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.150420 (E_RNA) where: Base-Base interactions energy: -186.344 where: short stacking energy: -79.466 Base-Backbone interact. energy: -0.122 local terms energy: -71.684077 where: bonds (distance) C4'-P energy: -5.807 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -23.129 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: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -136.329169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.329169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.329169 (E_RNA) where: Base-Base interactions energy: -81.839 where: short stacking energy: -33.676 Base-Backbone interact. energy: 0.448 local terms energy: -54.938195 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -87.190713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.190713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.190713 (E_RNA) where: Base-Base interactions energy: -38.274 where: short stacking energy: -14.434 Base-Backbone interact. energy: -0.295 local terms energy: -48.621128 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: 0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -279.579713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.579713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.579713 (E_RNA) where: Base-Base interactions energy: -196.112 where: short stacking energy: -78.427 Base-Backbone interact. energy: -0.000 local terms energy: -83.554861 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -276.798474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.798474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.798474 (E_RNA) where: Base-Base interactions energy: -198.771 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.002 local terms energy: -78.276594 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -272.586098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.586098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.586098 (E_RNA) where: Base-Base interactions energy: -195.117 where: short stacking energy: -82.306 Base-Backbone interact. energy: -0.122 local terms energy: -78.069967 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -272.315842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.315842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.315842 (E_RNA) where: Base-Base interactions energy: -197.332 where: short stacking energy: -76.601 Base-Backbone interact. energy: -0.000 local terms energy: -75.255340 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -273.073037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.073037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.073037 (E_RNA) where: Base-Base interactions energy: -199.881 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.041 local terms energy: -73.150988 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -8.737 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -260.726429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.726429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.726429 (E_RNA) where: Base-Base interactions energy: -192.709 where: short stacking energy: -76.322 Base-Backbone interact. energy: -0.000 local terms energy: -68.954196 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -254.093253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.093253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.093253 (E_RNA) where: Base-Base interactions energy: -183.842 where: short stacking energy: -70.886 Base-Backbone interact. energy: -0.238 local terms energy: -70.450956 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -211.573478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.573478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.573478 (E_RNA) where: Base-Base interactions energy: -150.552 where: short stacking energy: -61.500 Base-Backbone interact. energy: -0.007 local terms energy: -61.013815 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -6.925 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -16.028 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: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -177.551205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.551205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.551205 (E_RNA) where: Base-Base interactions energy: -110.533 where: short stacking energy: -51.544 Base-Backbone interact. energy: -0.123 local terms energy: -67.961370 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -12.110 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: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -98.739708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.739708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.739708 (E_RNA) where: Base-Base interactions energy: -56.938 where: short stacking energy: -13.009 Base-Backbone interact. energy: -1.060 local terms energy: -40.741763 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -6.823 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -279.159295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.159295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.159295 (E_RNA) where: Base-Base interactions energy: -200.784 where: short stacking energy: -79.347 Base-Backbone interact. energy: -0.000 local terms energy: -78.375563 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -278.637539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.637539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.637539 (E_RNA) where: Base-Base interactions energy: -200.288 where: short stacking energy: -82.846 Base-Backbone interact. energy: -0.577 local terms energy: -78.239360 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -280.523704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.523704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.523704 (E_RNA) where: Base-Base interactions energy: -194.717 where: short stacking energy: -79.879 Base-Backbone interact. energy: -0.001 local terms energy: -86.477022 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -274.218657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.218657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.218657 (E_RNA) where: Base-Base interactions energy: -193.475 where: short stacking energy: -80.370 Base-Backbone interact. energy: -0.000 local terms energy: -81.064959 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -270.098998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.098998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.098998 (E_RNA) where: Base-Base interactions energy: -193.053 where: short stacking energy: -78.026 Base-Backbone interact. energy: -0.000 local terms energy: -77.544389 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -261.343034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.343034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.343034 (E_RNA) where: Base-Base interactions energy: -195.767 where: short stacking energy: -79.259 Base-Backbone interact. energy: -0.003 local terms energy: -66.040913 where: bonds (distance) C4'-P energy: -8.852 bonds (distance) P-C4' energy: -9.270 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -266.470762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.470762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.470762 (E_RNA) where: Base-Base interactions energy: -190.687 where: short stacking energy: -79.969 Base-Backbone interact. energy: -0.000 local terms energy: -75.783211 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -169.450366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.450366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.450366 (E_RNA) where: Base-Base interactions energy: -111.944 where: short stacking energy: -51.893 Base-Backbone interact. energy: -0.403 local terms energy: -57.103299 where: bonds (distance) C4'-P energy: -9.039 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -7.773 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: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -191.016356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.016356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.016356 (E_RNA) where: Base-Base interactions energy: -127.597 where: short stacking energy: -58.356 Base-Backbone interact. energy: -1.258 local terms energy: -62.161327 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -80.362476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.362476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.362476 (E_RNA) where: Base-Base interactions energy: -37.908 where: short stacking energy: -22.088 Base-Backbone interact. energy: -0.096 local terms energy: -43.713179 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -7.766 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: 0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -281.208326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.208326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.208326 (E_RNA) where: Base-Base interactions energy: -203.018 where: short stacking energy: -78.134 Base-Backbone interact. energy: -0.002 local terms energy: -78.188743 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -21.931 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -280.638859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.638859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.638859 (E_RNA) where: Base-Base interactions energy: -194.670 where: short stacking energy: -75.631 Base-Backbone interact. energy: -0.000 local terms energy: -85.968328 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -23.046 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: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -278.921750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.921750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.921750 (E_RNA) where: Base-Base interactions energy: -201.494 where: short stacking energy: -83.887 Base-Backbone interact. energy: -0.000 local terms energy: -78.396922 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -274.021066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.021066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.021066 (E_RNA) where: Base-Base interactions energy: -196.746 where: short stacking energy: -79.280 Base-Backbone interact. energy: -0.139 local terms energy: -77.135837 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -23.140 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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -270.369520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.369520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.369520 (E_RNA) where: Base-Base interactions energy: -192.319 where: short stacking energy: -79.582 Base-Backbone interact. energy: -0.412 local terms energy: -78.927723 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -9.709 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: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -264.403371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.403371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.403371 (E_RNA) where: Base-Base interactions energy: -189.248 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.000 local terms energy: -75.155611 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -259.272405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.272405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.272405 (E_RNA) where: Base-Base interactions energy: -189.519 where: short stacking energy: -73.104 Base-Backbone interact. energy: -0.004 local terms energy: -70.227331 where: bonds (distance) C4'-P energy: -9.679 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -189.731640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.731640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.731640 (E_RNA) where: Base-Base interactions energy: -131.523 where: short stacking energy: -50.184 Base-Backbone interact. energy: -0.145 local terms energy: -58.063571 where: bonds (distance) C4'-P energy: -9.773 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -191.317586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.317586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.317586 (E_RNA) where: Base-Base interactions energy: -132.990 where: short stacking energy: -51.298 Base-Backbone interact. energy: 3.092 local terms energy: -61.419938 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -84.540761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.540761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.540761 (E_RNA) where: Base-Base interactions energy: -37.297 where: short stacking energy: -32.686 Base-Backbone interact. energy: -0.324 local terms energy: -46.920225 where: bonds (distance) C4'-P energy: -5.158 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -282.591352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.591352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.591352 (E_RNA) where: Base-Base interactions energy: -203.314 where: short stacking energy: -84.218 Base-Backbone interact. energy: -0.041 local terms energy: -79.880910 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -278.313364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.313364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.313364 (E_RNA) where: Base-Base interactions energy: -202.790 where: short stacking energy: -80.513 Base-Backbone interact. energy: -0.239 local terms energy: -76.767988 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -277.875173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.875173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.875173 (E_RNA) where: Base-Base interactions energy: -198.173 where: short stacking energy: -80.714 Base-Backbone interact. energy: -0.001 local terms energy: -81.279707 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -273.182432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.182432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.182432 (E_RNA) where: Base-Base interactions energy: -199.940 where: short stacking energy: -82.693 Base-Backbone interact. energy: -0.000 local terms energy: -74.149015 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -272.907493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.907493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.907493 (E_RNA) where: Base-Base interactions energy: -193.298 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.158 local terms energy: -80.980953 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -261.897932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.897932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.897932 (E_RNA) where: Base-Base interactions energy: -186.685 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.043 local terms energy: -75.169986 where: bonds (distance) C4'-P energy: -9.236 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -267.512779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.512779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.512779 (E_RNA) where: Base-Base interactions energy: -187.691 where: short stacking energy: -75.638 Base-Backbone interact. energy: -0.000 local terms energy: -80.034172 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -260.380949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.380949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.380949 (E_RNA) where: Base-Base interactions energy: -187.324 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.587 local terms energy: -72.470668 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -186.325675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.325675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.325675 (E_RNA) where: Base-Base interactions energy: -135.266 where: short stacking energy: -51.853 Base-Backbone interact. energy: -0.003 local terms energy: -51.056837 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -6.375 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -74.728949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.728949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.728949 (E_RNA) where: Base-Base interactions energy: -35.684 where: short stacking energy: -18.648 Base-Backbone interact. energy: -0.635 local terms energy: -38.894412 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -281.859612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.859612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.859612 (E_RNA) where: Base-Base interactions energy: -198.729 where: short stacking energy: -80.461 Base-Backbone interact. energy: -0.005 local terms energy: -84.044428 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -275.889777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.889777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.889777 (E_RNA) where: Base-Base interactions energy: -198.746 where: short stacking energy: -81.044 Base-Backbone interact. energy: -0.000 local terms energy: -82.734725 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -278.811489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.811489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.811489 (E_RNA) where: Base-Base interactions energy: -197.815 where: short stacking energy: -79.339 Base-Backbone interact. energy: -0.046 local terms energy: -80.950627 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -270.452983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.452983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.452983 (E_RNA) where: Base-Base interactions energy: -198.771 where: short stacking energy: -80.343 Base-Backbone interact. energy: -0.000 local terms energy: -71.682128 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -270.273841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.273841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.273841 (E_RNA) where: Base-Base interactions energy: -191.192 where: short stacking energy: -73.727 Base-Backbone interact. energy: -0.001 local terms energy: -79.081537 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -262.821078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.821078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.821078 (E_RNA) where: Base-Base interactions energy: -189.801 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.000 local terms energy: -73.019995 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -22.879 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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -262.888619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.888619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.888619 (E_RNA) where: Base-Base interactions energy: -194.320 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.000 local terms energy: -68.568190 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -20.564 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -264.630315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.630315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.630315 (E_RNA) where: Base-Base interactions energy: -188.140 where: short stacking energy: -77.149 Base-Backbone interact. energy: -0.000 local terms energy: -76.489621 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -216.828806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.828806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.828806 (E_RNA) where: Base-Base interactions energy: -154.836 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.073 local terms energy: -63.392515 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -75.485533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.485533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.485533 (E_RNA) where: Base-Base interactions energy: -36.128 where: short stacking energy: -14.700 Base-Backbone interact. energy: 0.737 local terms energy: -40.094842 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: 4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -279.548736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.548736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.548736 (E_RNA) where: Base-Base interactions energy: -202.358 where: short stacking energy: -82.920 Base-Backbone interact. energy: -0.005 local terms energy: -77.228499 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -282.665215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.665215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.665215 (E_RNA) where: Base-Base interactions energy: -200.712 where: short stacking energy: -80.235 Base-Backbone interact. energy: -0.042 local terms energy: -81.911532 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -23.890 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: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -275.453493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.453493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.453493 (E_RNA) where: Base-Base interactions energy: -195.275 where: short stacking energy: -81.223 Base-Backbone interact. energy: -0.002 local terms energy: -80.176508 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -273.342346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.342346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.342346 (E_RNA) where: Base-Base interactions energy: -199.216 where: short stacking energy: -78.678 Base-Backbone interact. energy: -0.000 local terms energy: -75.267650 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -20.218 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: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -278.323637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.323637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.323637 (E_RNA) where: Base-Base interactions energy: -198.968 where: short stacking energy: -84.381 Base-Backbone interact. energy: -0.000 local terms energy: -79.355383 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -22.856 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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -266.264753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.264753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.264753 (E_RNA) where: Base-Base interactions energy: -196.335 where: short stacking energy: -78.817 Base-Backbone interact. energy: -0.001 local terms energy: -69.928323 where: bonds (distance) C4'-P energy: -8.053 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -259.003100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.003100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.003100 (E_RNA) where: Base-Base interactions energy: -186.251 where: short stacking energy: -79.424 Base-Backbone interact. energy: -0.045 local terms energy: -73.101296 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -265.476305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.476305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.476305 (E_RNA) where: Base-Base interactions energy: -194.583 where: short stacking energy: -77.815 Base-Backbone interact. energy: -0.289 local terms energy: -70.904840 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -193.473958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.473958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.473958 (E_RNA) where: Base-Base interactions energy: -133.066 where: short stacking energy: -48.562 Base-Backbone interact. energy: -0.022 local terms energy: -61.166789 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -80.492607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.492607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.492607 (E_RNA) where: Base-Base interactions energy: -36.358 where: short stacking energy: -21.105 Base-Backbone interact. energy: -0.327 local terms energy: -44.048300 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -9.009 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -278.152126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.152126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.152126 (E_RNA) where: Base-Base interactions energy: -198.481 where: short stacking energy: -77.298 Base-Backbone interact. energy: -0.041 local terms energy: -79.629859 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.294 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: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -274.369645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.369645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.369645 (E_RNA) where: Base-Base interactions energy: -201.102 where: short stacking energy: -83.164 Base-Backbone interact. energy: -0.324 local terms energy: -74.418258 where: bonds (distance) C4'-P energy: -9.402 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -279.379504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.379504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.379504 (E_RNA) where: Base-Base interactions energy: -200.949 where: short stacking energy: -80.866 Base-Backbone interact. energy: -0.006 local terms energy: -78.424683 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -277.495980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.495980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.495980 (E_RNA) where: Base-Base interactions energy: -201.117 where: short stacking energy: -81.206 Base-Backbone interact. energy: -0.000 local terms energy: -78.485451 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -274.661425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.661425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.661425 (E_RNA) where: Base-Base interactions energy: -197.513 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.000 local terms energy: -77.308979 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -274.011571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.011571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.011571 (E_RNA) where: Base-Base interactions energy: -200.999 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.279 local terms energy: -72.733286 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -266.370777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.370777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.370777 (E_RNA) where: Base-Base interactions energy: -199.226 where: short stacking energy: -82.677 Base-Backbone interact. energy: -0.000 local terms energy: -67.388581 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -251.921912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.921912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.921912 (E_RNA) where: Base-Base interactions energy: -180.016 where: short stacking energy: -71.953 Base-Backbone interact. energy: -0.001 local terms energy: -71.904762 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -182.622366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.622366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.622366 (E_RNA) where: Base-Base interactions energy: -139.367 where: short stacking energy: -45.034 Base-Backbone interact. energy: -0.523 local terms energy: -42.732636 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -8.200 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -1.310 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -84.298101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.298101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.298101 (E_RNA) where: Base-Base interactions energy: -39.468 where: short stacking energy: -30.856 Base-Backbone interact. energy: -0.107 local terms energy: -45.223929 where: bonds (distance) C4'-P energy: -5.482 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -9.509 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -4.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -281.226336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.226336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.226336 (E_RNA) where: Base-Base interactions energy: -198.647 where: short stacking energy: -80.028 Base-Backbone interact. energy: -0.279 local terms energy: -82.299815 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -22.911 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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -278.587954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.587954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.587954 (E_RNA) where: Base-Base interactions energy: -200.673 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.000 local terms energy: -77.914685 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -13.548 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -275.792262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.792262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.792262 (E_RNA) where: Base-Base interactions energy: -197.305 where: short stacking energy: -82.247 Base-Backbone interact. energy: -0.000 local terms energy: -79.370431 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -275.340373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.340373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.340373 (E_RNA) where: Base-Base interactions energy: -200.459 where: short stacking energy: -79.751 Base-Backbone interact. energy: -0.000 local terms energy: -74.880753 where: bonds (distance) C4'-P energy: -9.294 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -267.327689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.327689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.327689 (E_RNA) where: Base-Base interactions energy: -191.024 where: short stacking energy: -75.666 Base-Backbone interact. energy: -0.000 local terms energy: -76.303731 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -20.763 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: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -271.004713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.004713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.004713 (E_RNA) where: Base-Base interactions energy: -191.629 where: short stacking energy: -77.362 Base-Backbone interact. energy: -0.000 local terms energy: -79.375220 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -264.084204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.084204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.084204 (E_RNA) where: Base-Base interactions energy: -191.526 where: short stacking energy: -76.017 Base-Backbone interact. energy: -0.000 local terms energy: -73.955290 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -12.241 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: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -259.302770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.302770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.302770 (E_RNA) where: Base-Base interactions energy: -183.707 where: short stacking energy: -74.477 Base-Backbone interact. energy: -0.000 local terms energy: -76.814651 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -201.290724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.290724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.290724 (E_RNA) where: Base-Base interactions energy: -143.184 where: short stacking energy: -61.899 Base-Backbone interact. energy: -0.602 local terms energy: -57.536042 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -73.883849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.883849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.883849 (E_RNA) where: Base-Base interactions energy: -26.406 where: short stacking energy: -26.406 Base-Backbone interact. energy: -0.151 local terms energy: -47.326107 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -281.988007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.988007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.988007 (E_RNA) where: Base-Base interactions energy: -203.319 where: short stacking energy: -83.308 Base-Backbone interact. energy: -0.000 local terms energy: -78.668605 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -283.927599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.927599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.927599 (E_RNA) where: Base-Base interactions energy: -200.082 where: short stacking energy: -81.938 Base-Backbone interact. energy: -0.041 local terms energy: -83.804587 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -13.226 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: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -275.423155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.423155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.423155 (E_RNA) where: Base-Base interactions energy: -204.236 where: short stacking energy: -79.341 Base-Backbone interact. energy: -0.156 local terms energy: -71.031040 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -273.739516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.739516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.739516 (E_RNA) where: Base-Base interactions energy: -198.944 where: short stacking energy: -79.650 Base-Backbone interact. energy: -0.312 local terms energy: -75.480518 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -273.989836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.989836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.989836 (E_RNA) where: Base-Base interactions energy: -199.033 where: short stacking energy: -80.371 Base-Backbone interact. energy: -0.000 local terms energy: -76.403326 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -260.079311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.079311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.079311 (E_RNA) where: Base-Base interactions energy: -186.428 where: short stacking energy: -76.798 Base-Backbone interact. energy: -0.001 local terms energy: -73.822734 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -263.184107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.184107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.184107 (E_RNA) where: Base-Base interactions energy: -193.212 where: short stacking energy: -76.919 Base-Backbone interact. energy: -0.004 local terms energy: -69.967531 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -258.267188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.267188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.267188 (E_RNA) where: Base-Base interactions energy: -188.573 where: short stacking energy: -80.090 Base-Backbone interact. energy: -0.156 local terms energy: -69.589524 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -207.187223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.187223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.187223 (E_RNA) where: Base-Base interactions energy: -146.531 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.436 local terms energy: -61.363547 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -9.225 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -79.530605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.530605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.530605 (E_RNA) where: Base-Base interactions energy: -33.181 where: short stacking energy: -28.250 Base-Backbone interact. energy: -0.145 local terms energy: -46.552403 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -4.064 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -282.422906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.422906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.422906 (E_RNA) where: Base-Base interactions energy: -197.633 where: short stacking energy: -80.893 Base-Backbone interact. energy: -0.000 local terms energy: -84.789655 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -279.582515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.582515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.582515 (E_RNA) where: Base-Base interactions energy: -197.549 where: short stacking energy: -79.984 Base-Backbone interact. energy: -0.000 local terms energy: -83.220679 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -273.735632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.735632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.735632 (E_RNA) where: Base-Base interactions energy: -198.925 where: short stacking energy: -80.512 Base-Backbone interact. energy: -0.000 local terms energy: -74.810157 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -269.194687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.194687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.194687 (E_RNA) where: Base-Base interactions energy: -197.908 where: short stacking energy: -74.696 Base-Backbone interact. energy: -0.042 local terms energy: -74.827141 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -264.913443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.913443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.913443 (E_RNA) where: Base-Base interactions energy: -192.501 where: short stacking energy: -76.966 Base-Backbone interact. energy: -0.001 local terms energy: -72.410926 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -262.165046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.165046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.165046 (E_RNA) where: Base-Base interactions energy: -190.448 where: short stacking energy: -74.600 Base-Backbone interact. energy: -0.008 local terms energy: -71.709539 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -18.736 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: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -271.795026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.795026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.795026 (E_RNA) where: Base-Base interactions energy: -193.064 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.000 local terms energy: -78.731434 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -21.664 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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -254.821437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.821437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.821437 (E_RNA) where: Base-Base interactions energy: -186.742 where: short stacking energy: -67.726 Base-Backbone interact. energy: -0.012 local terms energy: -68.068288 where: bonds (distance) C4'-P energy: -9.853 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -217.958939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.958939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.958939 (E_RNA) where: Base-Base interactions energy: -152.792 where: short stacking energy: -71.047 Base-Backbone interact. energy: -0.079 local terms energy: -65.263708 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -72.014667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.014667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.014667 (E_RNA) where: Base-Base interactions energy: -27.850 where: short stacking energy: -20.219 Base-Backbone interact. energy: 2.035 local terms energy: -47.824485 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: 1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -280.693763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.693763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.693763 (E_RNA) where: Base-Base interactions energy: -200.981 where: short stacking energy: -81.775 Base-Backbone interact. energy: -0.000 local terms energy: -79.713036 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -281.520273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.520273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.520273 (E_RNA) where: Base-Base interactions energy: -204.336 where: short stacking energy: -84.701 Base-Backbone interact. energy: -0.042 local terms energy: -78.261809 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -273.750494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.750494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.750494 (E_RNA) where: Base-Base interactions energy: -194.923 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.001 local terms energy: -80.856158 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -283.111422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.111422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.111422 (E_RNA) where: Base-Base interactions energy: -201.882 where: short stacking energy: -78.473 Base-Backbone interact. energy: -0.197 local terms energy: -81.033165 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -22.704 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: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -268.884590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.884590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.884590 (E_RNA) where: Base-Base interactions energy: -191.455 where: short stacking energy: -78.954 Base-Backbone interact. energy: -0.000 local terms energy: -77.429136 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -262.919029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.919029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.919029 (E_RNA) where: Base-Base interactions energy: -192.725 where: short stacking energy: -80.019 Base-Backbone interact. energy: -0.003 local terms energy: -70.191070 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -8.400 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -266.443910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.443910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.443910 (E_RNA) where: Base-Base interactions energy: -191.303 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.165 local terms energy: -75.688608 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -218.166413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.166413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.166413 (E_RNA) where: Base-Base interactions energy: -166.566 where: short stacking energy: -58.070 Base-Backbone interact. energy: -0.011 local terms energy: -51.832770 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -6.213 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -261.101319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.101319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.101319 (E_RNA) where: Base-Base interactions energy: -187.807 where: short stacking energy: -78.358 Base-Backbone interact. energy: -0.000 local terms energy: -73.918412 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -89.136907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.136907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.136907 (E_RNA) where: Base-Base interactions energy: -50.868 where: short stacking energy: -20.469 Base-Backbone interact. energy: -0.114 local terms energy: -41.053799 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -283.953782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.953782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.953782 (E_RNA) where: Base-Base interactions energy: -201.619 where: short stacking energy: -81.079 Base-Backbone interact. energy: -0.000 local terms energy: -82.334575 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -281.818760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.818760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.818760 (E_RNA) where: Base-Base interactions energy: -204.093 where: short stacking energy: -83.430 Base-Backbone interact. energy: -0.001 local terms energy: -78.046233 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -279.204675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.204675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.204675 (E_RNA) where: Base-Base interactions energy: -199.795 where: short stacking energy: -80.723 Base-Backbone interact. energy: -0.000 local terms energy: -79.409017 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -12.424 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: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -268.439875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.439875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.439875 (E_RNA) where: Base-Base interactions energy: -191.520 where: short stacking energy: -78.026 Base-Backbone interact. energy: -0.041 local terms energy: -76.960336 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -266.970708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.970708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.970708 (E_RNA) where: Base-Base interactions energy: -196.879 where: short stacking energy: -78.563 Base-Backbone interact. energy: -0.000 local terms energy: -70.196757 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -259.675327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.675327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.675327 (E_RNA) where: Base-Base interactions energy: -195.304 where: short stacking energy: -77.460 Base-Backbone interact. energy: -0.019 local terms energy: -64.352524 where: bonds (distance) C4'-P energy: -8.462 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -19.875 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: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -238.040515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.040515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.040515 (E_RNA) where: Base-Base interactions energy: -177.553 where: short stacking energy: -54.334 Base-Backbone interact. energy: -0.411 local terms energy: -60.309554 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -264.371771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.371771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.371771 (E_RNA) where: Base-Base interactions energy: -196.777 where: short stacking energy: -80.025 Base-Backbone interact. energy: -0.000 local terms energy: -67.651047 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -225.721962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.721962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.721962 (E_RNA) where: Base-Base interactions energy: -169.361 where: short stacking energy: -63.272 Base-Backbone interact. energy: -0.089 local terms energy: -56.271918 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -9.734 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -13.930 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: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -94.577668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.577668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.577668 (E_RNA) where: Base-Base interactions energy: -48.624 where: short stacking energy: -23.359 Base-Backbone interact. energy: -0.790 local terms energy: -45.163749 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: 0.840 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -280.980176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.980176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.980176 (E_RNA) where: Base-Base interactions energy: -201.273 where: short stacking energy: -81.554 Base-Backbone interact. energy: -0.000 local terms energy: -80.810252 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -279.802957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.802957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.802957 (E_RNA) where: Base-Base interactions energy: -200.295 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.000 local terms energy: -80.629290 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -279.145323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.145323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.145323 (E_RNA) where: Base-Base interactions energy: -201.902 where: short stacking energy: -79.739 Base-Backbone interact. energy: -0.008 local terms energy: -77.773143 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -277.617775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.617775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.617775 (E_RNA) where: Base-Base interactions energy: -198.081 where: short stacking energy: -79.022 Base-Backbone interact. energy: -0.000 local terms energy: -79.537126 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -10.272 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -267.546142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.546142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.546142 (E_RNA) where: Base-Base interactions energy: -191.627 where: short stacking energy: -72.328 Base-Backbone interact. energy: -0.238 local terms energy: -75.680945 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -263.341831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.341831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.341831 (E_RNA) where: Base-Base interactions energy: -188.954 where: short stacking energy: -77.124 Base-Backbone interact. energy: -0.001 local terms energy: -75.579935 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -261.039936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.039936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.039936 (E_RNA) where: Base-Base interactions energy: -191.197 where: short stacking energy: -78.405 Base-Backbone interact. energy: -0.004 local terms energy: -70.294526 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -246.062544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.062544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.062544 (E_RNA) where: Base-Base interactions energy: -183.366 where: short stacking energy: -68.944 Base-Backbone interact. energy: -0.052 local terms energy: -62.643859 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -214.534610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.534610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.534610 (E_RNA) where: Base-Base interactions energy: -160.964 where: short stacking energy: -66.926 Base-Backbone interact. energy: -0.004 local terms energy: -53.566367 where: bonds (distance) C4'-P energy: -8.486 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: 1.989 tors. eta vs tors. theta energy: -19.309 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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -74.749452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.749452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.749452 (E_RNA) where: Base-Base interactions energy: -29.749 where: short stacking energy: -26.239 Base-Backbone interact. energy: 0.129 local terms energy: -45.129713 where: bonds (distance) C4'-P energy: -5.836 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -4.113 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -281.144476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.144476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.144476 (E_RNA) where: Base-Base interactions energy: -198.725 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.279 local terms energy: -82.989909 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -13.600 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: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -281.330177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.330177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.330177 (E_RNA) where: Base-Base interactions energy: -200.620 where: short stacking energy: -82.568 Base-Backbone interact. energy: -0.290 local terms energy: -80.419879 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -273.614085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.614085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.614085 (E_RNA) where: Base-Base interactions energy: -202.652 where: short stacking energy: -81.031 Base-Backbone interact. energy: -0.156 local terms energy: -71.859451 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -277.026469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.026469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.026469 (E_RNA) where: Base-Base interactions energy: -202.508 where: short stacking energy: -83.166 Base-Backbone interact. energy: -0.412 local terms energy: -74.106087 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -12.305 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: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -266.879627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.879627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.879627 (E_RNA) where: Base-Base interactions energy: -195.630 where: short stacking energy: -77.800 Base-Backbone interact. energy: -0.239 local terms energy: -71.011346 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -19.551 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: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -269.342563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.342563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.342563 (E_RNA) where: Base-Base interactions energy: -195.766 where: short stacking energy: -78.676 Base-Backbone interact. energy: -0.587 local terms energy: -73.110236 where: bonds (distance) C4'-P energy: -5.671 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -262.448844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.448844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.448844 (E_RNA) where: Base-Base interactions energy: -192.787 where: short stacking energy: -80.663 Base-Backbone interact. energy: 0.450 local terms energy: -70.442228 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -254.335846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.335846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.335846 (E_RNA) where: Base-Base interactions energy: -184.192 where: short stacking energy: -66.514 Base-Backbone interact. energy: -0.019 local terms energy: -70.329275 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -9.598 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: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -252.289271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.289271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.289271 (E_RNA) where: Base-Base interactions energy: -186.681 where: short stacking energy: -72.361 Base-Backbone interact. energy: -0.240 local terms energy: -65.368826 where: bonds (distance) C4'-P energy: -7.810 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -21.443 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -94.314127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.314127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.314127 (E_RNA) where: Base-Base interactions energy: -43.053 where: short stacking energy: -28.023 Base-Backbone interact. energy: -0.961 local terms energy: -50.300191 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -283.814999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.814999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.814999 (E_RNA) where: Base-Base interactions energy: -204.504 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.148 local terms energy: -79.162829 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -284.072366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.072366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.072366 (E_RNA) where: Base-Base interactions energy: -202.062 where: short stacking energy: -82.067 Base-Backbone interact. energy: -0.000 local terms energy: -82.010210 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -269.091306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.091306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.091306 (E_RNA) where: Base-Base interactions energy: -193.561 where: short stacking energy: -78.591 Base-Backbone interact. energy: -0.589 local terms energy: -74.941204 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -278.195596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.195596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.195596 (E_RNA) where: Base-Base interactions energy: -199.061 where: short stacking energy: -82.705 Base-Backbone interact. energy: -0.000 local terms energy: -80.497762 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -266.276706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.276706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.276706 (E_RNA) where: Base-Base interactions energy: -188.623 where: short stacking energy: -77.641 Base-Backbone interact. energy: -0.000 local terms energy: -77.653897 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -266.808705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.808705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.808705 (E_RNA) where: Base-Base interactions energy: -190.831 where: short stacking energy: -75.607 Base-Backbone interact. energy: -0.157 local terms energy: -75.820503 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -255.505261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.505261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.505261 (E_RNA) where: Base-Base interactions energy: -195.843 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.264 local terms energy: -59.398094 where: bonds (distance) C4'-P energy: -9.314 bonds (distance) P-C4' energy: -10.328 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -260.462294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.462294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.462294 (E_RNA) where: Base-Base interactions energy: -190.132 where: short stacking energy: -76.673 Base-Backbone interact. energy: -0.292 local terms energy: -71.702472 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -261.322190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.322190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.322190 (E_RNA) where: Base-Base interactions energy: -194.122 where: short stacking energy: -79.880 Base-Backbone interact. energy: -0.001 local terms energy: -67.198435 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -6.263 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -79.387234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.387234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.387234 (E_RNA) where: Base-Base interactions energy: -33.169 where: short stacking energy: -29.504 Base-Backbone interact. energy: -0.199 local terms energy: -46.359733 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -1.049 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -278.185239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.185239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.185239 (E_RNA) where: Base-Base interactions energy: -199.025 where: short stacking energy: -83.293 Base-Backbone interact. energy: -0.041 local terms energy: -79.119814 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -23.221 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -286.418441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.418441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.418441 (E_RNA) where: Base-Base interactions energy: -209.955 where: short stacking energy: -85.774 Base-Backbone interact. energy: -0.001 local terms energy: -76.462389 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -22.987 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -279.569820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.569820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.569820 (E_RNA) where: Base-Base interactions energy: -201.903 where: short stacking energy: -82.810 Base-Backbone interact. energy: -0.239 local terms energy: -77.427394 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -272.196268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.196268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.196268 (E_RNA) where: Base-Base interactions energy: -194.397 where: short stacking energy: -77.554 Base-Backbone interact. energy: -0.000 local terms energy: -77.799176 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -271.637957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.637957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.637957 (E_RNA) where: Base-Base interactions energy: -196.082 where: short stacking energy: -81.788 Base-Backbone interact. energy: -0.000 local terms energy: -75.733732 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -262.642312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.642312 (E_RNA) where: Base-Base interactions energy: -191.325 where: short stacking energy: -84.187 Base-Backbone interact. energy: -0.122 local terms energy: -71.196099 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -254.460283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.460283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.460283 (E_RNA) where: Base-Base interactions energy: -184.734 where: short stacking energy: -59.414 Base-Backbone interact. energy: -0.040 local terms energy: -69.686074 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -262.474081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.474081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.474081 (E_RNA) where: Base-Base interactions energy: -190.177 where: short stacking energy: -71.744 Base-Backbone interact. energy: -0.002 local terms energy: -73.634430 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -258.660879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.660879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.660879 (E_RNA) where: Base-Base interactions energy: -188.916 where: short stacking energy: -77.741 Base-Backbone interact. energy: -0.286 local terms energy: -70.615342 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -76.768667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.768667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.768667 (E_RNA) where: Base-Base interactions energy: -23.147 where: short stacking energy: -19.972 Base-Backbone interact. energy: -0.210 local terms energy: -53.410954 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -10.880 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -277.868606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.868606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.868606 (E_RNA) where: Base-Base interactions energy: -200.756 where: short stacking energy: -79.185 Base-Backbone interact. energy: -0.000 local terms energy: -77.112782 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -276.700688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.700688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.700688 (E_RNA) where: Base-Base interactions energy: -197.282 where: short stacking energy: -82.820 Base-Backbone interact. energy: -0.041 local terms energy: -80.387499 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -272.924609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.924609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.924609 (E_RNA) where: Base-Base interactions energy: -197.444 where: short stacking energy: -80.703 Base-Backbone interact. energy: -0.002 local terms energy: -79.806074 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -275.423652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.423652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.423652 (E_RNA) where: Base-Base interactions energy: -199.418 where: short stacking energy: -80.787 Base-Backbone interact. energy: -0.624 local terms energy: -76.323449 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -268.818591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.818591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.818591 (E_RNA) where: Base-Base interactions energy: -191.467 where: short stacking energy: -81.634 Base-Backbone interact. energy: -0.321 local terms energy: -79.021915 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -21.196 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: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -268.422978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.422978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.422978 (E_RNA) where: Base-Base interactions energy: -187.934 where: short stacking energy: -78.107 Base-Backbone interact. energy: -0.000 local terms energy: -80.489063 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -11.324 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: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -262.554980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.554980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.554980 (E_RNA) where: Base-Base interactions energy: -194.109 where: short stacking energy: -78.173 Base-Backbone interact. energy: -0.000 local terms energy: -68.445546 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -10.201 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -20.641 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: 92 Temperature: 1.250000 Total energy: -254.609311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.609311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.609311 (E_RNA) where: Base-Base interactions energy: -187.837 where: short stacking energy: -67.096 Base-Backbone interact. energy: -0.080 local terms energy: -68.228511 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -8.648 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: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -259.830281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.830281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.830281 (E_RNA) where: Base-Base interactions energy: -192.491 where: short stacking energy: -81.262 Base-Backbone interact. energy: -0.002 local terms energy: -68.385877 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -20.006 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: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -113.029417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.029417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.029417 (E_RNA) where: Base-Base interactions energy: -62.930 where: short stacking energy: -28.616 Base-Backbone interact. energy: -0.379 local terms energy: -49.720388 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -283.292610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.292610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.292610 (E_RNA) where: Base-Base interactions energy: -199.623 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.001 local terms energy: -83.669062 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -14.179 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: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -274.904904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.904904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.904904 (E_RNA) where: Base-Base interactions energy: -207.358 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.043 local terms energy: -70.970198 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -271.635150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.635150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.635150 (E_RNA) where: Base-Base interactions energy: -197.856 where: short stacking energy: -83.017 Base-Backbone interact. energy: -0.044 local terms energy: -74.508989 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -270.584649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.584649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.584649 (E_RNA) where: Base-Base interactions energy: -194.043 where: short stacking energy: -80.174 Base-Backbone interact. energy: -0.156 local terms energy: -77.484461 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -263.434035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.434035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.434035 (E_RNA) where: Base-Base interactions energy: -192.922 where: short stacking energy: -77.302 Base-Backbone interact. energy: -0.000 local terms energy: -70.511519 where: bonds (distance) C4'-P energy: -8.109 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -267.747891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.747891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.747891 (E_RNA) where: Base-Base interactions energy: -192.885 where: short stacking energy: -77.424 Base-Backbone interact. energy: -0.125 local terms energy: -74.738114 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -264.082345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.082345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.082345 (E_RNA) where: Base-Base interactions energy: -189.021 where: short stacking energy: -78.063 Base-Backbone interact. energy: -0.000 local terms energy: -76.104632 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -262.283456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.283456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.283456 (E_RNA) where: Base-Base interactions energy: -187.230 where: short stacking energy: -78.768 Base-Backbone interact. energy: -0.619 local terms energy: -74.880203 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -241.843026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.843026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.843026 (E_RNA) where: Base-Base interactions energy: -178.550 where: short stacking energy: -64.463 Base-Backbone interact. energy: -0.706 local terms energy: -62.586522 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -75.731075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.731075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.731075 (E_RNA) where: Base-Base interactions energy: -39.322 where: short stacking energy: -23.277 Base-Backbone interact. energy: -0.590 local terms energy: -35.995724 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: 7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -278.153305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.153305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.153305 (E_RNA) where: Base-Base interactions energy: -197.702 where: short stacking energy: -78.957 Base-Backbone interact. energy: 0.767 local terms energy: -81.220880 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -13.590 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: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -281.407625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.407625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.407625 (E_RNA) where: Base-Base interactions energy: -200.591 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.478 local terms energy: -80.665917 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -278.914703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.914703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.914703 (E_RNA) where: Base-Base interactions energy: -205.085 where: short stacking energy: -82.814 Base-Backbone interact. energy: -0.000 local terms energy: -74.944364 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -270.326107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.326107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.326107 (E_RNA) where: Base-Base interactions energy: -195.019 where: short stacking energy: -79.904 Base-Backbone interact. energy: -0.000 local terms energy: -75.307390 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -20.471 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -263.913977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.913977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.913977 (E_RNA) where: Base-Base interactions energy: -192.021 where: short stacking energy: -78.398 Base-Backbone interact. energy: -0.001 local terms energy: -71.891671 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -19.364 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -266.334344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.334344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.334344 (E_RNA) where: Base-Base interactions energy: -195.645 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.000 local terms energy: -70.688905 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -263.822610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.822610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.822610 (E_RNA) where: Base-Base interactions energy: -192.569 where: short stacking energy: -78.094 Base-Backbone interact. energy: -0.000 local terms energy: -71.323306 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -9.293 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: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -263.082851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.082851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.082851 (E_RNA) where: Base-Base interactions energy: -186.609 where: short stacking energy: -73.794 Base-Backbone interact. energy: -0.001 local terms energy: -76.804565 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -228.502644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.502644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.502644 (E_RNA) where: Base-Base interactions energy: -163.334 where: short stacking energy: -67.592 Base-Backbone interact. energy: -0.002 local terms energy: -65.178555 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -10.840 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -82.340342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.340342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.340342 (E_RNA) where: Base-Base interactions energy: -47.150 where: short stacking energy: -32.473 Base-Backbone interact. energy: -0.025 local terms energy: -35.164953 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -10.200 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: 0.378 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -284.502980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.502980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.502980 (E_RNA) where: Base-Base interactions energy: -203.741 where: short stacking energy: -79.574 Base-Backbone interact. energy: -0.000 local terms energy: -81.686413 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -282.046165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.046165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.046165 (E_RNA) where: Base-Base interactions energy: -203.159 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.000 local terms energy: -78.909370 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -280.739883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.739883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.739883 (E_RNA) where: Base-Base interactions energy: -197.495 where: short stacking energy: -78.193 Base-Backbone interact. energy: -0.292 local terms energy: -83.690436 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -270.837800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.837800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.837800 (E_RNA) where: Base-Base interactions energy: -191.997 where: short stacking energy: -76.666 Base-Backbone interact. energy: -0.043 local terms energy: -78.798535 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -268.449248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.449248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.449248 (E_RNA) where: Base-Base interactions energy: -191.853 where: short stacking energy: -78.413 Base-Backbone interact. energy: -0.000 local terms energy: -76.596208 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -266.979289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.979289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.979289 (E_RNA) where: Base-Base interactions energy: -194.354 where: short stacking energy: -80.093 Base-Backbone interact. energy: -0.000 local terms energy: -75.361455 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -259.961463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.961463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.961463 (E_RNA) where: Base-Base interactions energy: -190.252 where: short stacking energy: -78.410 Base-Backbone interact. energy: -0.007 local terms energy: -72.373937 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -257.911659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.911659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.911659 (E_RNA) where: Base-Base interactions energy: -188.321 where: short stacking energy: -75.581 Base-Backbone interact. energy: -0.001 local terms energy: -69.589432 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -262.617000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.617000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.617000 (E_RNA) where: Base-Base interactions energy: -188.317 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.631 local terms energy: -73.669418 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -76.063469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.063469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.063469 (E_RNA) where: Base-Base interactions energy: -33.338 where: short stacking energy: -22.359 Base-Backbone interact. energy: -0.879 local terms energy: -42.291228 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -11.045 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -9.779 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: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -280.598849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.598849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.598849 (E_RNA) where: Base-Base interactions energy: -207.125 where: short stacking energy: -86.183 Base-Backbone interact. energy: -0.411 local terms energy: -73.063456 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -281.916855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.916855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.916855 (E_RNA) where: Base-Base interactions energy: -203.810 where: short stacking energy: -81.820 Base-Backbone interact. energy: -0.006 local terms energy: -78.100961 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -273.996661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.996661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.996661 (E_RNA) where: Base-Base interactions energy: -203.032 where: short stacking energy: -81.215 Base-Backbone interact. energy: -0.002 local terms energy: -70.963275 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -21.326 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: 96 Temperature: 1.050000 Total energy: -275.108447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.108447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.108447 (E_RNA) where: Base-Base interactions energy: -197.612 where: short stacking energy: -85.158 Base-Backbone interact. energy: -0.606 local terms energy: -78.919327 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -267.666811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.666811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.666811 (E_RNA) where: Base-Base interactions energy: -196.375 where: short stacking energy: -78.581 Base-Backbone interact. energy: -0.005 local terms energy: -71.286211 where: bonds (distance) C4'-P energy: -6.156 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -265.419025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.419025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.419025 (E_RNA) where: Base-Base interactions energy: -191.829 where: short stacking energy: -76.727 Base-Backbone interact. energy: -0.157 local terms energy: -73.433551 where: bonds (distance) C4'-P energy: -9.571 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -11.025 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: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -267.671974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.671974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.671974 (E_RNA) where: Base-Base interactions energy: -195.248 where: short stacking energy: -81.269 Base-Backbone interact. energy: -0.595 local terms energy: -71.942734 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -265.886198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.886198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.886198 (E_RNA) where: Base-Base interactions energy: -189.578 where: short stacking energy: -76.592 Base-Backbone interact. energy: -0.074 local terms energy: -76.234293 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -19.998 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: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -265.410220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.410220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.410220 (E_RNA) where: Base-Base interactions energy: -187.216 where: short stacking energy: -74.607 Base-Backbone interact. energy: -0.291 local terms energy: -77.903734 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -136.683645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.683645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.683645 (E_RNA) where: Base-Base interactions energy: -88.850 where: short stacking energy: -36.685 Base-Backbone interact. energy: 0.681 local terms energy: -48.514898 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -8.985 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -2.658 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: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -284.961981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.961981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.961981 (E_RNA) where: Base-Base interactions energy: -205.622 where: short stacking energy: -82.497 Base-Backbone interact. energy: -0.082 local terms energy: -79.617710 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -275.868769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.868769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.868769 (E_RNA) where: Base-Base interactions energy: -196.763 where: short stacking energy: -80.597 Base-Backbone interact. energy: -0.000 local terms energy: -79.105741 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -278.628193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.628193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.628193 (E_RNA) where: Base-Base interactions energy: -200.271 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.000 local terms energy: -78.546638 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -274.757713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.757713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.757713 (E_RNA) where: Base-Base interactions energy: -198.611 where: short stacking energy: -81.653 Base-Backbone interact. energy: -0.122 local terms energy: -76.542708 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -276.656657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.656657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.656657 (E_RNA) where: Base-Base interactions energy: -196.733 where: short stacking energy: -81.396 Base-Backbone interact. energy: -0.002 local terms energy: -80.541181 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -273.895395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.895395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.895395 (E_RNA) where: Base-Base interactions energy: -197.325 where: short stacking energy: -77.880 Base-Backbone interact. energy: -0.006 local terms energy: -77.339911 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -12.110 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: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -265.995252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.995252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.995252 (E_RNA) where: Base-Base interactions energy: -194.730 where: short stacking energy: -79.714 Base-Backbone interact. energy: -0.000 local terms energy: -71.265376 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -257.745785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.745785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.745785 (E_RNA) where: Base-Base interactions energy: -186.796 where: short stacking energy: -76.217 Base-Backbone interact. energy: -0.156 local terms energy: -70.794232 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -21.842 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: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -260.453815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.453815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.453815 (E_RNA) where: Base-Base interactions energy: -188.826 where: short stacking energy: -77.782 Base-Backbone interact. energy: -0.000 local terms energy: -71.846050 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -177.434856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.434856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.434856 (E_RNA) where: Base-Base interactions energy: -121.014 where: short stacking energy: -51.407 Base-Backbone interact. energy: -0.635 local terms energy: -56.128110 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -279.652522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.652522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.652522 (E_RNA) where: Base-Base interactions energy: -201.269 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.000 local terms energy: -78.383442 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -13.382 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: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -280.811032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.811032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.811032 (E_RNA) where: Base-Base interactions energy: -206.060 where: short stacking energy: -82.847 Base-Backbone interact. energy: -0.844 local terms energy: -73.907034 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -276.332441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.332441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.332441 (E_RNA) where: Base-Base interactions energy: -197.978 where: short stacking energy: -79.763 Base-Backbone interact. energy: -0.238 local terms energy: -78.116152 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -272.136672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.136672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.136672 (E_RNA) where: Base-Base interactions energy: -196.283 where: short stacking energy: -81.444 Base-Backbone interact. energy: -0.281 local terms energy: -75.624374 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -11.300 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: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -268.819131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.819131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.819131 (E_RNA) where: Base-Base interactions energy: -197.653 where: short stacking energy: -80.069 Base-Backbone interact. energy: -0.000 local terms energy: -71.797543 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -9.263 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -273.146650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.146650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.146650 (E_RNA) where: Base-Base interactions energy: -192.877 where: short stacking energy: -76.008 Base-Backbone interact. energy: -0.001 local terms energy: -80.546801 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -266.731561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.731561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.731561 (E_RNA) where: Base-Base interactions energy: -185.843 where: short stacking energy: -77.319 Base-Backbone interact. energy: -0.000 local terms energy: -80.888500 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -258.418419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.418419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.418419 (E_RNA) where: Base-Base interactions energy: -190.379 where: short stacking energy: -78.578 Base-Backbone interact. energy: -0.003 local terms energy: -68.036425 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -10.498 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -256.484387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.484387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.484387 (E_RNA) where: Base-Base interactions energy: -182.309 where: short stacking energy: -75.040 Base-Backbone interact. energy: -0.001 local terms energy: -74.174656 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -21.207 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: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -171.311382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.311382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.311382 (E_RNA) where: Base-Base interactions energy: -122.422 where: short stacking energy: -48.061 Base-Backbone interact. energy: -0.325 local terms energy: -48.669510 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -6.306 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -282.643004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.643004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.643004 (E_RNA) where: Base-Base interactions energy: -205.630 where: short stacking energy: -84.654 Base-Backbone interact. energy: -0.000 local terms energy: -77.044097 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -277.235610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.235610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.235610 (E_RNA) where: Base-Base interactions energy: -201.007 where: short stacking energy: -78.755 Base-Backbone interact. energy: -0.163 local terms energy: -76.328943 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -278.073636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.073636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.073636 (E_RNA) where: Base-Base interactions energy: -201.015 where: short stacking energy: -82.980 Base-Backbone interact. energy: -0.412 local terms energy: -76.683831 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -268.778659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.778659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.778659 (E_RNA) where: Base-Base interactions energy: -197.024 where: short stacking energy: -82.100 Base-Backbone interact. energy: -0.000 local terms energy: -72.123544 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -274.522524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.522524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.522524 (E_RNA) where: Base-Base interactions energy: -202.254 where: short stacking energy: -83.574 Base-Backbone interact. energy: -0.002 local terms energy: -72.675564 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -267.557493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.557493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.557493 (E_RNA) where: Base-Base interactions energy: -199.023 where: short stacking energy: -82.512 Base-Backbone interact. energy: -0.001 local terms energy: -68.534002 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -264.750045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.750045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.750045 (E_RNA) where: Base-Base interactions energy: -195.479 where: short stacking energy: -78.271 Base-Backbone interact. energy: -0.000 local terms energy: -69.314899 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -256.899907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.899907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.899907 (E_RNA) where: Base-Base interactions energy: -186.989 where: short stacking energy: -75.278 Base-Backbone interact. energy: -0.002 local terms energy: -70.050313 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -251.514551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.514551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.514551 (E_RNA) where: Base-Base interactions energy: -179.453 where: short stacking energy: -70.601 Base-Backbone interact. energy: -0.000 local terms energy: -73.193898 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -138.248420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.248420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.248420 (E_RNA) where: Base-Base interactions energy: -89.768 where: short stacking energy: -40.077 Base-Backbone interact. energy: -0.635 local terms energy: -48.128758 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -11.076 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: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -284.666566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.666566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.666566 (E_RNA) where: Base-Base interactions energy: -202.182 where: short stacking energy: -83.980 Base-Backbone interact. energy: -0.258 local terms energy: -82.318400 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -281.099511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.099511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.099511 (E_RNA) where: Base-Base interactions energy: -198.751 where: short stacking energy: -80.729 Base-Backbone interact. energy: -0.414 local terms energy: -82.313232 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -12.465 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: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -280.279122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.279122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.279122 (E_RNA) where: Base-Base interactions energy: -196.786 where: short stacking energy: -79.230 Base-Backbone interact. energy: -0.000 local terms energy: -84.178989 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -268.607439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.607439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.607439 (E_RNA) where: Base-Base interactions energy: -188.643 where: short stacking energy: -78.556 Base-Backbone interact. energy: -0.000 local terms energy: -81.327211 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -267.306021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.306021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.306021 (E_RNA) where: Base-Base interactions energy: -190.650 where: short stacking energy: -77.959 Base-Backbone interact. energy: -0.000 local terms energy: -76.820836 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -264.730194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.730194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.730194 (E_RNA) where: Base-Base interactions energy: -192.400 where: short stacking energy: -76.438 Base-Backbone interact. energy: -0.000 local terms energy: -72.329672 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -260.636787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.636787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.636787 (E_RNA) where: Base-Base interactions energy: -186.270 where: short stacking energy: -78.688 Base-Backbone interact. energy: -0.042 local terms energy: -74.325101 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -263.423809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.423809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.423809 (E_RNA) where: Base-Base interactions energy: -193.306 where: short stacking energy: -77.924 Base-Backbone interact. energy: -0.041 local terms energy: -70.076588 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -260.383728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.383728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.383728 (E_RNA) where: Base-Base interactions energy: -188.366 where: short stacking energy: -77.269 Base-Backbone interact. energy: -0.002 local terms energy: -72.015627 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -185.198158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.198158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.198158 (E_RNA) where: Base-Base interactions energy: -117.804 where: short stacking energy: -54.206 Base-Backbone interact. energy: -0.727 local terms energy: -66.666905 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -279.700209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.700209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.700209 (E_RNA) where: Base-Base interactions energy: -202.285 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.721 local terms energy: -76.694478 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -281.355926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.355926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.355926 (E_RNA) where: Base-Base interactions energy: -203.826 where: short stacking energy: -81.950 Base-Backbone interact. energy: -0.002 local terms energy: -77.571567 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -10.913 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: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -273.354691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.354691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.354691 (E_RNA) where: Base-Base interactions energy: -198.292 where: short stacking energy: -81.356 Base-Backbone interact. energy: -0.122 local terms energy: -74.940262 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -278.505846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.505846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.505846 (E_RNA) where: Base-Base interactions energy: -202.242 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.000 local terms energy: -76.311660 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -269.310755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.310755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.310755 (E_RNA) where: Base-Base interactions energy: -197.692 where: short stacking energy: -77.462 Base-Backbone interact. energy: -0.279 local terms energy: -71.449289 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -9.052 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: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -264.312474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.312474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.312474 (E_RNA) where: Base-Base interactions energy: -187.462 where: short stacking energy: -76.584 Base-Backbone interact. energy: -0.008 local terms energy: -77.100501 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -265.949047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.949047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.949047 (E_RNA) where: Base-Base interactions energy: -198.406 where: short stacking energy: -78.626 Base-Backbone interact. energy: -0.001 local terms energy: -67.542589 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -8.685 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -257.762947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.762947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.762947 (E_RNA) where: Base-Base interactions energy: -179.528 where: short stacking energy: -75.013 Base-Backbone interact. energy: -0.243 local terms energy: -79.768076 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -11.784 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: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -263.150129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.150129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.150129 (E_RNA) where: Base-Base interactions energy: -190.915 where: short stacking energy: -81.307 Base-Backbone interact. energy: -0.279 local terms energy: -71.955818 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -185.543066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.543066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.543066 (E_RNA) where: Base-Base interactions energy: -130.091 where: short stacking energy: -46.644 Base-Backbone interact. energy: -0.233 local terms energy: -55.219565 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -280.653162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.653162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.653162 (E_RNA) where: Base-Base interactions energy: -204.328 where: short stacking energy: -83.975 Base-Backbone interact. energy: -0.149 local terms energy: -76.175820 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -20.784 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -278.992334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.992334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.992334 (E_RNA) where: Base-Base interactions energy: -199.509 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.575 local terms energy: -79.064052 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -280.298786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.298786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.298786 (E_RNA) where: Base-Base interactions energy: -199.486 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.000 local terms energy: -81.211614 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -276.878849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.878849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.878849 (E_RNA) where: Base-Base interactions energy: -200.496 where: short stacking energy: -82.306 Base-Backbone interact. energy: -0.591 local terms energy: -75.791740 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -269.295636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.295636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.295636 (E_RNA) where: Base-Base interactions energy: -188.469 where: short stacking energy: -79.525 Base-Backbone interact. energy: -0.165 local terms energy: -81.665348 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -271.934674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.934674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.934674 (E_RNA) where: Base-Base interactions energy: -196.371 where: short stacking energy: -79.009 Base-Backbone interact. energy: -0.041 local terms energy: -75.522937 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -262.088073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.088073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.088073 (E_RNA) where: Base-Base interactions energy: -195.702 where: short stacking energy: -79.069 Base-Backbone interact. energy: -0.156 local terms energy: -66.229887 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -267.324611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.324611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.324611 (E_RNA) where: Base-Base interactions energy: -196.140 where: short stacking energy: -79.438 Base-Backbone interact. energy: -0.313 local terms energy: -70.871287 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -245.004330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.004330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.004330 (E_RNA) where: Base-Base interactions energy: -173.516 where: short stacking energy: -70.933 Base-Backbone interact. energy: 0.540 local terms energy: -72.092354 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -227.165171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.165171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.165171 (E_RNA) where: Base-Base interactions energy: -158.014 where: short stacking energy: -55.902 Base-Backbone interact. energy: -0.015 local terms energy: -69.135303 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -7.255 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -275.734691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.734691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.734691 (E_RNA) where: Base-Base interactions energy: -197.656 where: short stacking energy: -80.964 Base-Backbone interact. energy: -0.000 local terms energy: -78.078410 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -22.722 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -282.223088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.223088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.223088 (E_RNA) where: Base-Base interactions energy: -196.697 where: short stacking energy: -81.779 Base-Backbone interact. energy: -0.000 local terms energy: -85.638820 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -276.310431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.310431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.310431 (E_RNA) where: Base-Base interactions energy: -200.456 where: short stacking energy: -80.666 Base-Backbone interact. energy: -0.002 local terms energy: -75.975334 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -273.702085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.702085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.702085 (E_RNA) where: Base-Base interactions energy: -197.150 where: short stacking energy: -79.636 Base-Backbone interact. energy: -0.281 local terms energy: -76.271098 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -270.281234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.281234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.281234 (E_RNA) where: Base-Base interactions energy: -198.613 where: short stacking energy: -81.451 Base-Backbone interact. energy: -0.156 local terms energy: -71.781752 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -267.099004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.099004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.099004 (E_RNA) where: Base-Base interactions energy: -192.861 where: short stacking energy: -80.677 Base-Backbone interact. energy: -0.165 local terms energy: -74.072085 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -11.631 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: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -260.301734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.301734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.301734 (E_RNA) where: Base-Base interactions energy: -192.646 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.001 local terms energy: -67.654234 where: bonds (distance) C4'-P energy: -8.916 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -10.674 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -262.275064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.275064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.275064 (E_RNA) where: Base-Base interactions energy: -195.555 where: short stacking energy: -80.773 Base-Backbone interact. energy: -0.000 local terms energy: -66.893478 where: bonds (distance) C4'-P energy: -9.177 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -257.895055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.895055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.895055 (E_RNA) where: Base-Base interactions energy: -181.188 where: short stacking energy: -73.143 Base-Backbone interact. energy: -0.000 local terms energy: -76.935111 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -233.891863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.891863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.891863 (E_RNA) where: Base-Base interactions energy: -179.275 where: short stacking energy: -70.121 Base-Backbone interact. energy: -0.033 local terms energy: -54.583351 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -9.777 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -3.737 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -281.677829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.677829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.677829 (E_RNA) where: Base-Base interactions energy: -204.125 where: short stacking energy: -82.518 Base-Backbone interact. energy: -0.000 local terms energy: -78.248984 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -278.772896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.772896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.772896 (E_RNA) where: Base-Base interactions energy: -198.706 where: short stacking energy: -82.185 Base-Backbone interact. energy: -0.000 local terms energy: -82.180670 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -272.466434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.466434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.466434 (E_RNA) where: Base-Base interactions energy: -200.180 where: short stacking energy: -80.444 Base-Backbone interact. energy: -0.240 local terms energy: -74.096216 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -20.672 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: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -274.696274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.696274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.696274 (E_RNA) where: Base-Base interactions energy: -197.304 where: short stacking energy: -83.068 Base-Backbone interact. energy: -0.000 local terms energy: -77.391851 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -272.618903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.618903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.618903 (E_RNA) where: Base-Base interactions energy: -199.537 where: short stacking energy: -83.525 Base-Backbone interact. energy: -0.008 local terms energy: -73.435349 where: bonds (distance) C4'-P energy: -8.310 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -265.850099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.850099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.850099 (E_RNA) where: Base-Base interactions energy: -200.005 where: short stacking energy: -82.746 Base-Backbone interact. energy: -0.000 local terms energy: -66.575221 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -258.649025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.649025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.649025 (E_RNA) where: Base-Base interactions energy: -188.028 where: short stacking energy: -78.618 Base-Backbone interact. energy: -0.003 local terms energy: -71.011030 where: bonds (distance) C4'-P energy: -9.115 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -12.575 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: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -265.689939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.689939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.689939 (E_RNA) where: Base-Base interactions energy: -192.155 where: short stacking energy: -78.992 Base-Backbone interact. energy: -0.001 local terms energy: -73.533654 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -21.480 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -248.342558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.342558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.342558 (E_RNA) where: Base-Base interactions energy: -183.030 where: short stacking energy: -66.873 Base-Backbone interact. energy: -0.003 local terms energy: -66.642375 where: bonds (distance) C4'-P energy: -8.106 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -234.297882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.297882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.297882 (E_RNA) where: Base-Base interactions energy: -176.849 where: short stacking energy: -58.399 Base-Backbone interact. energy: -0.174 local terms energy: -57.322732 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -8.502 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: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -285.480547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.480547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.480547 (E_RNA) where: Base-Base interactions energy: -200.285 where: short stacking energy: -83.932 Base-Backbone interact. energy: -0.163 local terms energy: -85.033072 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -280.305228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.305228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.305228 (E_RNA) where: Base-Base interactions energy: -201.774 where: short stacking energy: -80.987 Base-Backbone interact. energy: -0.212 local terms energy: -78.624390 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -273.184474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.184474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.184474 (E_RNA) where: Base-Base interactions energy: -203.212 where: short stacking energy: -83.337 Base-Backbone interact. energy: -0.001 local terms energy: -69.971350 where: bonds (distance) C4'-P energy: -6.892 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -20.739 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -272.874111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.874111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.874111 (E_RNA) where: Base-Base interactions energy: -197.242 where: short stacking energy: -78.092 Base-Backbone interact. energy: -0.001 local terms energy: -75.964105 where: bonds (distance) C4'-P energy: -9.687 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -13.136 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: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -279.997054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.997054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.997054 (E_RNA) where: Base-Base interactions energy: -201.537 where: short stacking energy: -83.367 Base-Backbone interact. energy: -0.001 local terms energy: -78.503219 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -261.325414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.325414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.325414 (E_RNA) where: Base-Base interactions energy: -195.845 where: short stacking energy: -80.353 Base-Backbone interact. energy: -0.003 local terms energy: -65.477725 where: bonds (distance) C4'-P energy: -8.408 bonds (distance) P-C4' energy: -10.002 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -250.258258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.258258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.258258 (E_RNA) where: Base-Base interactions energy: -187.384 where: short stacking energy: -76.246 Base-Backbone interact. energy: -0.001 local terms energy: -63.454043 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -8.698 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -255.936443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.936443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.936443 (E_RNA) where: Base-Base interactions energy: -185.806 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.001 local terms energy: -70.886645 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -250.413028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.413028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.413028 (E_RNA) where: Base-Base interactions energy: -182.403 where: short stacking energy: -73.217 Base-Backbone interact. energy: -0.166 local terms energy: -67.844088 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -225.306647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.306647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.306647 (E_RNA) where: Base-Base interactions energy: -159.283 where: short stacking energy: -65.127 Base-Backbone interact. energy: -0.001 local terms energy: -66.022949 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -284.056217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.056217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.056217 (E_RNA) where: Base-Base interactions energy: -203.199 where: short stacking energy: -84.550 Base-Backbone interact. energy: -0.000 local terms energy: -80.856734 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -10.067 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -277.720835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.720835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.720835 (E_RNA) where: Base-Base interactions energy: -199.210 where: short stacking energy: -79.808 Base-Backbone interact. energy: -0.001 local terms energy: -78.509634 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -13.892 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -279.280189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.280189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.280189 (E_RNA) where: Base-Base interactions energy: -200.438 where: short stacking energy: -79.116 Base-Backbone interact. energy: -0.238 local terms energy: -78.603593 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -271.469836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.469836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.469836 (E_RNA) where: Base-Base interactions energy: -200.040 where: short stacking energy: -83.384 Base-Backbone interact. energy: -0.001 local terms energy: -71.428577 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -267.993560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.993560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.993560 (E_RNA) where: Base-Base interactions energy: -193.843 where: short stacking energy: -78.534 Base-Backbone interact. energy: -0.576 local terms energy: -73.575071 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -268.620272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.620272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.620272 (E_RNA) where: Base-Base interactions energy: -198.642 where: short stacking energy: -76.631 Base-Backbone interact. energy: -0.001 local terms energy: -69.977792 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -263.312804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.312804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.312804 (E_RNA) where: Base-Base interactions energy: -192.517 where: short stacking energy: -81.133 Base-Backbone interact. energy: -0.000 local terms energy: -71.536757 where: bonds (distance) C4'-P energy: -5.502 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -261.766022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.766022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.766022 (E_RNA) where: Base-Base interactions energy: -189.121 where: short stacking energy: -75.865 Base-Backbone interact. energy: -0.001 local terms energy: -74.347965 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -264.514721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.514721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.514721 (E_RNA) where: Base-Base interactions energy: -197.912 where: short stacking energy: -79.479 Base-Backbone interact. energy: -0.332 local terms energy: -67.702531 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -178.025655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.025655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.025655 (E_RNA) where: Base-Base interactions energy: -128.338 where: short stacking energy: -59.855 Base-Backbone interact. energy: 0.920 local terms energy: -50.607296 where: bonds (distance) C4'-P energy: -7.643 bonds (distance) P-C4' energy: -10.323 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -279.718633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.718633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.718633 (E_RNA) where: Base-Base interactions energy: -201.135 where: short stacking energy: -83.733 Base-Backbone interact. energy: -0.002 local terms energy: -78.582070 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -277.688554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.688554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.688554 (E_RNA) where: Base-Base interactions energy: -198.509 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.314 local terms energy: -78.865326 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -19.469 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: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -273.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.859297 (E_RNA) where: Base-Base interactions energy: -197.143 where: short stacking energy: -81.259 Base-Backbone interact. energy: -0.000 local terms energy: -76.851784 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -263.980145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.980145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.980145 (E_RNA) where: Base-Base interactions energy: -193.017 where: short stacking energy: -77.286 Base-Backbone interact. energy: -0.002 local terms energy: -70.961394 where: bonds (distance) C4'-P energy: -9.553 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -270.486988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.486988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.486988 (E_RNA) where: Base-Base interactions energy: -193.565 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.000 local terms energy: -77.206435 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -269.239576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.239576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.239576 (E_RNA) where: Base-Base interactions energy: -199.726 where: short stacking energy: -82.441 Base-Backbone interact. energy: -0.000 local terms energy: -70.181449 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -266.067563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.067563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.067563 (E_RNA) where: Base-Base interactions energy: -188.067 where: short stacking energy: -77.151 Base-Backbone interact. energy: -0.238 local terms energy: -77.762811 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -20.942 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: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -260.703347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.703347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.703347 (E_RNA) where: Base-Base interactions energy: -186.778 where: short stacking energy: -73.964 Base-Backbone interact. energy: -0.041 local terms energy: -73.884389 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -255.874263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.874263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.874263 (E_RNA) where: Base-Base interactions energy: -189.429 where: short stacking energy: -74.627 Base-Backbone interact. energy: -0.211 local terms energy: -69.099810 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -177.434222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.434222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.434222 (E_RNA) where: Base-Base interactions energy: -122.497 where: short stacking energy: -47.067 Base-Backbone interact. energy: -0.288 local terms energy: -54.649216 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -282.350139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.350139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.350139 (E_RNA) where: Base-Base interactions energy: -203.945 where: short stacking energy: -82.970 Base-Backbone interact. energy: -0.000 local terms energy: -78.405161 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -22.377 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: 108 Temperature: 0.950000 Total energy: -276.555879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.555879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.555879 (E_RNA) where: Base-Base interactions energy: -206.927 where: short stacking energy: -82.217 Base-Backbone interact. energy: -0.289 local terms energy: -69.339797 where: bonds (distance) C4'-P energy: -6.582 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -276.430496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.430496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.430496 (E_RNA) where: Base-Base interactions energy: -203.397 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.172 local terms energy: -74.576780 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -278.165331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.165331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.165331 (E_RNA) where: Base-Base interactions energy: -197.507 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.495 local terms energy: -80.163383 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -8.297 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: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -271.405201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.405201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.405201 (E_RNA) where: Base-Base interactions energy: -199.062 where: short stacking energy: -81.529 Base-Backbone interact. energy: -0.001 local terms energy: -72.342758 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -263.870980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.870980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.870980 (E_RNA) where: Base-Base interactions energy: -188.383 where: short stacking energy: -79.499 Base-Backbone interact. energy: -0.000 local terms energy: -76.535006 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -11.347 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: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -263.136769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.136769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.136769 (E_RNA) where: Base-Base interactions energy: -192.274 where: short stacking energy: -79.521 Base-Backbone interact. energy: -0.001 local terms energy: -70.861533 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -256.852106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.852106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.852106 (E_RNA) where: Base-Base interactions energy: -187.126 where: short stacking energy: -72.376 Base-Backbone interact. energy: -0.022 local terms energy: -69.703949 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -257.451992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.451992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.451992 (E_RNA) where: Base-Base interactions energy: -184.922 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.009 local terms energy: -72.631083 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -183.786702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.786702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.786702 (E_RNA) where: Base-Base interactions energy: -131.576 where: short stacking energy: -42.916 Base-Backbone interact. energy: -0.051 local terms energy: -53.076325 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -9.258 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -8.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -282.901969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.901969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.901969 (E_RNA) where: Base-Base interactions energy: -206.358 where: short stacking energy: -84.958 Base-Backbone interact. energy: -0.000 local terms energy: -76.727608 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -277.979061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.979061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.979061 (E_RNA) where: Base-Base interactions energy: -205.461 where: short stacking energy: -84.582 Base-Backbone interact. energy: -0.001 local terms energy: -72.516693 where: bonds (distance) C4'-P energy: -8.808 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -10.984 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: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -274.369790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.369790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.369790 (E_RNA) where: Base-Base interactions energy: -198.264 where: short stacking energy: -79.879 Base-Backbone interact. energy: -0.002 local terms energy: -77.016596 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -8.441 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: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -275.097644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.097644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.097644 (E_RNA) where: Base-Base interactions energy: -196.613 where: short stacking energy: -79.923 Base-Backbone interact. energy: -0.164 local terms energy: -78.319999 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -266.319116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.319116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.319116 (E_RNA) where: Base-Base interactions energy: -196.598 where: short stacking energy: -80.750 Base-Backbone interact. energy: -0.002 local terms energy: -69.718210 where: bonds (distance) C4'-P energy: -7.360 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -23.660 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: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -261.993181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.993181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.993181 (E_RNA) where: Base-Base interactions energy: -189.720 where: short stacking energy: -73.777 Base-Backbone interact. energy: -0.001 local terms energy: -72.272187 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -260.426985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.426985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.426985 (E_RNA) where: Base-Base interactions energy: -196.164 where: short stacking energy: -78.545 Base-Backbone interact. energy: -0.166 local terms energy: -64.097115 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -259.429747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.429747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.429747 (E_RNA) where: Base-Base interactions energy: -184.728 where: short stacking energy: -73.293 Base-Backbone interact. energy: -0.002 local terms energy: -75.150257 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -9.708 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: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -262.627262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.627262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.627262 (E_RNA) where: Base-Base interactions energy: -194.904 where: short stacking energy: -78.718 Base-Backbone interact. energy: -0.215 local terms energy: -67.507727 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -21.366 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: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -172.171704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.171704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.171704 (E_RNA) where: Base-Base interactions energy: -108.251 where: short stacking energy: -49.277 Base-Backbone interact. energy: -0.793 local terms energy: -63.127454 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -10.876 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -9.501 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: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -283.381849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.381849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.381849 (E_RNA) where: Base-Base interactions energy: -202.636 where: short stacking energy: -81.960 Base-Backbone interact. energy: -0.157 local terms energy: -80.588400 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -13.979 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -277.915361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.915361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.915361 (E_RNA) where: Base-Base interactions energy: -195.957 where: short stacking energy: -79.377 Base-Backbone interact. energy: -0.289 local terms energy: -82.227591 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -9.496 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: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -269.758505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.758505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.758505 (E_RNA) where: Base-Base interactions energy: -200.122 where: short stacking energy: -82.631 Base-Backbone interact. energy: -0.042 local terms energy: -70.376727 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -268.051554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.051554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.051554 (E_RNA) where: Base-Base interactions energy: -188.569 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.000 local terms energy: -79.482416 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -10.726 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: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -278.751470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.751470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.751470 (E_RNA) where: Base-Base interactions energy: -201.539 where: short stacking energy: -81.416 Base-Backbone interact. energy: -0.001 local terms energy: -77.211553 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -259.696357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.696357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.696357 (E_RNA) where: Base-Base interactions energy: -194.324 where: short stacking energy: -78.243 Base-Backbone interact. energy: -0.281 local terms energy: -66.266988 where: bonds (distance) C4'-P energy: -7.591 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -267.594793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.594793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.594793 (E_RNA) where: Base-Base interactions energy: -191.282 where: short stacking energy: -76.154 Base-Backbone interact. energy: -0.476 local terms energy: -75.836631 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -260.992930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.992930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.992930 (E_RNA) where: Base-Base interactions energy: -190.110 where: short stacking energy: -74.992 Base-Backbone interact. energy: -0.487 local terms energy: -70.969820 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -249.287124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.287124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.287124 (E_RNA) where: Base-Base interactions energy: -183.143 where: short stacking energy: -75.284 Base-Backbone interact. energy: -0.000 local terms energy: -66.143186 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -168.126374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.126374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.126374 (E_RNA) where: Base-Base interactions energy: -111.642 where: short stacking energy: -44.660 Base-Backbone interact. energy: -0.198 local terms energy: -56.714266 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -9.219 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -282.337755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.337755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.337755 (E_RNA) where: Base-Base interactions energy: -201.646 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.000 local terms energy: -81.195929 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -276.591314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.591314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.591314 (E_RNA) where: Base-Base interactions energy: -200.411 where: short stacking energy: -80.816 Base-Backbone interact. energy: -0.000 local terms energy: -76.632127 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -277.862104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.862104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.862104 (E_RNA) where: Base-Base interactions energy: -203.785 where: short stacking energy: -82.739 Base-Backbone interact. energy: -0.575 local terms energy: -73.502344 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -277.112653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.112653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.112653 (E_RNA) where: Base-Base interactions energy: -199.138 where: short stacking energy: -80.765 Base-Backbone interact. energy: -0.000 local terms energy: -77.974396 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -22.483 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: 111 Temperature: 1.100000 Total energy: -273.786131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.786131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.786131 (E_RNA) where: Base-Base interactions energy: -198.586 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.001 local terms energy: -75.199123 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -268.033359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.033359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.033359 (E_RNA) where: Base-Base interactions energy: -196.967 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.001 local terms energy: -71.345360 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -264.100586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.100586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.100586 (E_RNA) where: Base-Base interactions energy: -189.362 where: short stacking energy: -78.924 Base-Backbone interact. energy: -0.279 local terms energy: -75.528036 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -266.545249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.545249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.545249 (E_RNA) where: Base-Base interactions energy: -195.741 where: short stacking energy: -80.349 Base-Backbone interact. energy: -0.575 local terms energy: -70.437530 where: bonds (distance) C4'-P energy: -9.119 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -255.273852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.273852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.273852 (E_RNA) where: Base-Base interactions energy: -189.603 where: short stacking energy: -74.254 Base-Backbone interact. energy: -0.575 local terms energy: -66.368918 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -174.865651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.865651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.865651 (E_RNA) where: Base-Base interactions energy: -122.171 where: short stacking energy: -47.819 Base-Backbone interact. energy: -0.018 local terms energy: -52.677128 where: bonds (distance) C4'-P energy: -5.402 bonds (distance) P-C4' energy: -11.382 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -282.870106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.870106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.870106 (E_RNA) where: Base-Base interactions energy: -206.978 where: short stacking energy: -84.503 Base-Backbone interact. energy: -0.001 local terms energy: -76.605987 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -281.182670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.182670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.182670 (E_RNA) where: Base-Base interactions energy: -203.498 where: short stacking energy: -83.863 Base-Backbone interact. energy: -0.574 local terms energy: -77.505370 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -273.369807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.369807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.369807 (E_RNA) where: Base-Base interactions energy: -199.425 where: short stacking energy: -81.962 Base-Backbone interact. energy: -0.591 local terms energy: -73.972534 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -9.698 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -277.030832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.030832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.030832 (E_RNA) where: Base-Base interactions energy: -197.963 where: short stacking energy: -82.143 Base-Backbone interact. energy: -0.006 local terms energy: -79.061432 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -267.110495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.110495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.110495 (E_RNA) where: Base-Base interactions energy: -196.059 where: short stacking energy: -80.770 Base-Backbone interact. energy: -0.000 local terms energy: -71.070980 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -264.439749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.439749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.439749 (E_RNA) where: Base-Base interactions energy: -190.516 where: short stacking energy: -75.796 Base-Backbone interact. energy: -0.000 local terms energy: -73.923581 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -12.856 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -260.937180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.937180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.937180 (E_RNA) where: Base-Base interactions energy: -188.823 where: short stacking energy: -78.089 Base-Backbone interact. energy: -0.019 local terms energy: -75.298415 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -260.019920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.019920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.019920 (E_RNA) where: Base-Base interactions energy: -185.699 where: short stacking energy: -74.687 Base-Backbone interact. energy: -0.000 local terms energy: -75.168219 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -10.963 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: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -254.765155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.765155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.765155 (E_RNA) where: Base-Base interactions energy: -189.865 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.173 local terms energy: -64.727337 where: bonds (distance) C4'-P energy: -3.224 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -20.277 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -85.518490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.518490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.518490 (E_RNA) where: Base-Base interactions energy: -58.471 where: short stacking energy: -15.001 Base-Backbone interact. energy: 2.300 local terms energy: -31.298331 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -4.119 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: 7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -278.467761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.467761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.467761 (E_RNA) where: Base-Base interactions energy: -199.270 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.127 local terms energy: -79.958180 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -281.189604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.189604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.189604 (E_RNA) where: Base-Base interactions energy: -198.831 where: short stacking energy: -82.243 Base-Backbone interact. energy: -0.000 local terms energy: -83.509801 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -22.625 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: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -277.472770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.472770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.472770 (E_RNA) where: Base-Base interactions energy: -199.592 where: short stacking energy: -81.664 Base-Backbone interact. energy: -0.000 local terms energy: -79.338998 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -274.617872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.617872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.617872 (E_RNA) where: Base-Base interactions energy: -203.257 where: short stacking energy: -83.341 Base-Backbone interact. energy: -0.004 local terms energy: -71.357234 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -265.053791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.053791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.053791 (E_RNA) where: Base-Base interactions energy: -191.196 where: short stacking energy: -76.812 Base-Backbone interact. energy: -0.013 local terms energy: -74.377074 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -7.483 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: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -259.725842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.725842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.725842 (E_RNA) where: Base-Base interactions energy: -194.769 where: short stacking energy: -80.355 Base-Backbone interact. energy: -0.003 local terms energy: -68.105653 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -267.015126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.015126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.015126 (E_RNA) where: Base-Base interactions energy: -193.588 where: short stacking energy: -76.731 Base-Backbone interact. energy: -0.001 local terms energy: -73.426893 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -261.405945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.405945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.405945 (E_RNA) where: Base-Base interactions energy: -188.491 where: short stacking energy: -78.319 Base-Backbone interact. energy: -0.006 local terms energy: -72.909406 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -255.148493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.148493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.148493 (E_RNA) where: Base-Base interactions energy: -191.143 where: short stacking energy: -77.928 Base-Backbone interact. energy: -0.001 local terms energy: -65.787593 where: bonds (distance) C4'-P energy: -7.169 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -142.009438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.009438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.009438 (E_RNA) where: Base-Base interactions energy: -97.814 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.358 local terms energy: -43.881184 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -286.257402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.257402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.257402 (E_RNA) where: Base-Base interactions energy: -204.721 where: short stacking energy: -83.795 Base-Backbone interact. energy: -0.173 local terms energy: -82.952167 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -12.761 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: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -274.349781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.349781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.349781 (E_RNA) where: Base-Base interactions energy: -200.853 where: short stacking energy: -83.431 Base-Backbone interact. energy: -0.000 local terms energy: -74.555099 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -273.666530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.666530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.666530 (E_RNA) where: Base-Base interactions energy: -198.966 where: short stacking energy: -80.689 Base-Backbone interact. energy: -0.247 local terms energy: -75.839027 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -11.948 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: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -275.430658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.430658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.430658 (E_RNA) where: Base-Base interactions energy: -196.094 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.000 local terms energy: -79.926418 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -268.353476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.353476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.353476 (E_RNA) where: Base-Base interactions energy: -192.057 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.578 local terms energy: -76.394279 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -266.492736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.492736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.492736 (E_RNA) where: Base-Base interactions energy: -190.980 where: short stacking energy: -78.661 Base-Backbone interact. energy: -0.011 local terms energy: -75.502209 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -20.511 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: 114 Temperature: 1.200000 Total energy: -259.656564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.656564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.656564 (E_RNA) where: Base-Base interactions energy: -190.042 where: short stacking energy: -70.371 Base-Backbone interact. energy: -0.001 local terms energy: -69.621990 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -264.252691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.252691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.252691 (E_RNA) where: Base-Base interactions energy: -187.106 where: short stacking energy: -76.524 Base-Backbone interact. energy: -0.122 local terms energy: -77.055993 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -261.907485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.907485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.907485 (E_RNA) where: Base-Base interactions energy: -184.505 where: short stacking energy: -72.091 Base-Backbone interact. energy: -0.290 local terms energy: -77.111847 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -170.867451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.867451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.867451 (E_RNA) where: Base-Base interactions energy: -123.483 where: short stacking energy: -48.534 Base-Backbone interact. energy: -0.392 local terms energy: -46.992395 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -9.153 flat angles C4'-P-C4' energy: -7.528 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -11.675 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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -280.901378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.901378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.901378 (E_RNA) where: Base-Base interactions energy: -200.575 where: short stacking energy: -77.358 Base-Backbone interact. energy: -0.000 local terms energy: -81.415389 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -23.108 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: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -276.588177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.588177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.588177 (E_RNA) where: Base-Base interactions energy: -199.155 where: short stacking energy: -82.695 Base-Backbone interact. energy: -0.006 local terms energy: -77.653448 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -274.212796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.212796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.212796 (E_RNA) where: Base-Base interactions energy: -194.975 where: short stacking energy: -79.792 Base-Backbone interact. energy: -0.000 local terms energy: -80.715110 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -270.821988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.821988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.821988 (E_RNA) where: Base-Base interactions energy: -193.765 where: short stacking energy: -80.011 Base-Backbone interact. energy: -0.197 local terms energy: -76.860298 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -267.962940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.962940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.962940 (E_RNA) where: Base-Base interactions energy: -192.508 where: short stacking energy: -76.437 Base-Backbone interact. energy: -0.002 local terms energy: -76.287459 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -9.381 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: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -261.553430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.553430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.553430 (E_RNA) where: Base-Base interactions energy: -195.436 where: short stacking energy: -80.545 Base-Backbone interact. energy: -0.041 local terms energy: -66.076236 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -7.200 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -261.074766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.074766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.074766 (E_RNA) where: Base-Base interactions energy: -191.146 where: short stacking energy: -75.881 Base-Backbone interact. energy: -0.183 local terms energy: -71.186539 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -255.793172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.793172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.793172 (E_RNA) where: Base-Base interactions energy: -187.063 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.003 local terms energy: -68.727492 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -258.745483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.745483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.745483 (E_RNA) where: Base-Base interactions energy: -184.147 where: short stacking energy: -73.083 Base-Backbone interact. energy: -0.001 local terms energy: -75.450797 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -173.607962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.607962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.607962 (E_RNA) where: Base-Base interactions energy: -117.438 where: short stacking energy: -50.019 Base-Backbone interact. energy: -0.174 local terms energy: -55.995831 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -9.839 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -278.173993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.173993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.173993 (E_RNA) where: Base-Base interactions energy: -199.869 where: short stacking energy: -80.477 Base-Backbone interact. energy: -0.002 local terms energy: -78.302383 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -278.036871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.036871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.036871 (E_RNA) where: Base-Base interactions energy: -201.126 where: short stacking energy: -82.145 Base-Backbone interact. energy: -0.041 local terms energy: -78.680865 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -274.980386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.980386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.980386 (E_RNA) where: Base-Base interactions energy: -201.061 where: short stacking energy: -83.069 Base-Backbone interact. energy: -0.004 local terms energy: -75.610340 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -271.538629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.538629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.538629 (E_RNA) where: Base-Base interactions energy: -197.961 where: short stacking energy: -79.326 Base-Backbone interact. energy: -0.000 local terms energy: -73.577620 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -261.958019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.958019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.958019 (E_RNA) where: Base-Base interactions energy: -187.073 where: short stacking energy: -76.161 Base-Backbone interact. energy: -0.000 local terms energy: -74.884585 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -22.883 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -267.828717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.828717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.828717 (E_RNA) where: Base-Base interactions energy: -196.158 where: short stacking energy: -81.040 Base-Backbone interact. energy: -0.279 local terms energy: -72.419508 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -10.737 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -258.880025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.880025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.880025 (E_RNA) where: Base-Base interactions energy: -188.816 where: short stacking energy: -75.689 Base-Backbone interact. energy: -0.574 local terms energy: -69.524961 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -10.021 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -11.260 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: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -255.271036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.271036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.271036 (E_RNA) where: Base-Base interactions energy: -186.527 where: short stacking energy: -76.042 Base-Backbone interact. energy: -0.067 local terms energy: -68.677586 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -267.304913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.304913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.304913 (E_RNA) where: Base-Base interactions energy: -192.472 where: short stacking energy: -76.091 Base-Backbone interact. energy: -0.000 local terms energy: -74.832793 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -165.823873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.823873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.823873 (E_RNA) where: Base-Base interactions energy: -110.408 where: short stacking energy: -48.669 Base-Backbone interact. energy: -0.283 local terms energy: -55.133735 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -284.052507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.052507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.052507 (E_RNA) where: Base-Base interactions energy: -206.630 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.241 local terms energy: -77.181195 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -277.491923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.491923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.491923 (E_RNA) where: Base-Base interactions energy: -198.333 where: short stacking energy: -83.484 Base-Backbone interact. energy: -0.001 local terms energy: -79.846253 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -273.465257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.465257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.465257 (E_RNA) where: Base-Base interactions energy: -201.052 where: short stacking energy: -83.853 Base-Backbone interact. energy: -0.000 local terms energy: -72.689493 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -10.533 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -275.287139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.287139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.287139 (E_RNA) where: Base-Base interactions energy: -200.878 where: short stacking energy: -80.317 Base-Backbone interact. energy: -0.000 local terms energy: -74.409282 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -11.171 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: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -269.039231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.039231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.039231 (E_RNA) where: Base-Base interactions energy: -188.622 where: short stacking energy: -78.857 Base-Backbone interact. energy: -0.157 local terms energy: -80.260927 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -21.320 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: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -253.132621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.132621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.132621 (E_RNA) where: Base-Base interactions energy: -191.378 where: short stacking energy: -78.004 Base-Backbone interact. energy: -0.000 local terms energy: -63.080318 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -10.563 flat angles C4'-P-C4' energy: -9.012 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -262.410324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.410324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.410324 (E_RNA) where: Base-Base interactions energy: -188.652 where: short stacking energy: -73.917 Base-Backbone interact. energy: -0.597 local terms energy: -74.851734 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -261.490186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.490186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.490186 (E_RNA) where: Base-Base interactions energy: -194.059 where: short stacking energy: -74.847 Base-Backbone interact. energy: -0.000 local terms energy: -70.687351 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -10.338 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -262.691395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.691395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.691395 (E_RNA) where: Base-Base interactions energy: -192.508 where: short stacking energy: -80.449 Base-Backbone interact. energy: -0.001 local terms energy: -70.227943 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -160.745591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.745591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.745591 (E_RNA) where: Base-Base interactions energy: -108.864 where: short stacking energy: -47.752 Base-Backbone interact. energy: -0.318 local terms energy: -51.563008 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -286.051308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.051308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.051308 (E_RNA) where: Base-Base interactions energy: -207.206 where: short stacking energy: -85.885 Base-Backbone interact. energy: -0.041 local terms energy: -79.345055 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -273.741586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.741586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.741586 (E_RNA) where: Base-Base interactions energy: -199.859 where: short stacking energy: -81.037 Base-Backbone interact. energy: -0.000 local terms energy: -74.490537 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -272.836519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.836519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.836519 (E_RNA) where: Base-Base interactions energy: -196.937 where: short stacking energy: -81.726 Base-Backbone interact. energy: -0.001 local terms energy: -75.899271 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -266.595578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.595578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.595578 (E_RNA) where: Base-Base interactions energy: -200.185 where: short stacking energy: -81.521 Base-Backbone interact. energy: -0.000 local terms energy: -66.827730 where: bonds (distance) C4'-P energy: -2.848 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -267.595059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.595059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.595059 (E_RNA) where: Base-Base interactions energy: -197.977 where: short stacking energy: -79.195 Base-Backbone interact. energy: -0.000 local terms energy: -69.618130 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -9.178 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -260.548117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.548117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.548117 (E_RNA) where: Base-Base interactions energy: -194.398 where: short stacking energy: -78.895 Base-Backbone interact. energy: -0.238 local terms energy: -67.788011 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -268.762605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.762605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.762605 (E_RNA) where: Base-Base interactions energy: -194.552 where: short stacking energy: -77.075 Base-Backbone interact. energy: -0.014 local terms energy: -74.196216 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -10.812 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: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -260.632123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.632123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.632123 (E_RNA) where: Base-Base interactions energy: -189.345 where: short stacking energy: -75.955 Base-Backbone interact. energy: -0.211 local terms energy: -71.173901 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -253.452655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.452655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.452655 (E_RNA) where: Base-Base interactions energy: -185.078 where: short stacking energy: -72.842 Base-Backbone interact. energy: -0.001 local terms energy: -68.704196 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -10.030 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -149.167416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.167416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.167416 (E_RNA) where: Base-Base interactions energy: -105.575 where: short stacking energy: -54.809 Base-Backbone interact. energy: -1.101 local terms energy: -42.491391 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -10.325 flat angles P-C4'-P energy: -1.314 tors. eta vs tors. theta energy: -10.192 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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -278.595104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.595104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.595104 (E_RNA) where: Base-Base interactions energy: -195.764 where: short stacking energy: -80.246 Base-Backbone interact. energy: -0.000 local terms energy: -82.830505 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -277.387488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.387488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.387488 (E_RNA) where: Base-Base interactions energy: -198.176 where: short stacking energy: -79.685 Base-Backbone interact. energy: -0.158 local terms energy: -79.053677 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -281.342463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.342463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.342463 (E_RNA) where: Base-Base interactions energy: -201.251 where: short stacking energy: -83.124 Base-Backbone interact. energy: -0.122 local terms energy: -79.969422 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -20.573 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: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -275.649540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.649540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.649540 (E_RNA) where: Base-Base interactions energy: -198.055 where: short stacking energy: -83.007 Base-Backbone interact. energy: -0.136 local terms energy: -77.458957 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -267.841521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.841521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.841521 (E_RNA) where: Base-Base interactions energy: -193.492 where: short stacking energy: -83.453 Base-Backbone interact. energy: -0.280 local terms energy: -74.159323 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -265.450040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.450040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.450040 (E_RNA) where: Base-Base interactions energy: -193.644 where: short stacking energy: -76.040 Base-Backbone interact. energy: -0.041 local terms energy: -72.032409 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -9.343 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -253.702939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.702939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.702939 (E_RNA) where: Base-Base interactions energy: -186.866 where: short stacking energy: -78.404 Base-Backbone interact. energy: -0.587 local terms energy: -67.319525 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -252.427656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.427656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.427656 (E_RNA) where: Base-Base interactions energy: -187.984 where: short stacking energy: -72.548 Base-Backbone interact. energy: -0.587 local terms energy: -63.856729 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -10.400 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -8.605 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -251.225346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.225346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.225346 (E_RNA) where: Base-Base interactions energy: -184.671 where: short stacking energy: -74.437 Base-Backbone interact. energy: -0.152 local terms energy: -66.437003 where: bonds (distance) C4'-P energy: -9.344 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -147.307200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.307200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.307200 (E_RNA) where: Base-Base interactions energy: -98.657 where: short stacking energy: -38.120 Base-Backbone interact. energy: -0.178 local terms energy: -48.472384 where: bonds (distance) C4'-P energy: -7.608 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -8.139 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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -283.087541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.087541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.087541 (E_RNA) where: Base-Base interactions energy: -201.352 where: short stacking energy: -81.486 Base-Backbone interact. energy: -0.606 local terms energy: -81.129548 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -21.578 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -280.106538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.106538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.106538 (E_RNA) where: Base-Base interactions energy: -203.727 where: short stacking energy: -82.895 Base-Backbone interact. energy: -0.000 local terms energy: -76.585035 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -281.510240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.510240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.510240 (E_RNA) where: Base-Base interactions energy: -199.138 where: short stacking energy: -78.058 Base-Backbone interact. energy: -0.086 local terms energy: -82.566937 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -269.921355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.921355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.921355 (E_RNA) where: Base-Base interactions energy: -200.211 where: short stacking energy: -82.501 Base-Backbone interact. energy: -0.042 local terms energy: -69.668435 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -20.987 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: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -273.018631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.018631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.018631 (E_RNA) where: Base-Base interactions energy: -196.939 where: short stacking energy: -83.250 Base-Backbone interact. energy: -0.002 local terms energy: -76.438124 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -269.817524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.817524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.817524 (E_RNA) where: Base-Base interactions energy: -190.963 where: short stacking energy: -81.885 Base-Backbone interact. energy: -0.320 local terms energy: -79.138186 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -15.034 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: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -267.959303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.959303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.959303 (E_RNA) where: Base-Base interactions energy: -194.140 where: short stacking energy: -80.422 Base-Backbone interact. energy: -0.000 local terms energy: -74.386351 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -260.654446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.654446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.654446 (E_RNA) where: Base-Base interactions energy: -186.809 where: short stacking energy: -75.204 Base-Backbone interact. energy: 1.698 local terms energy: -75.839857 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -246.245682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.245682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.245682 (E_RNA) where: Base-Base interactions energy: -183.734 where: short stacking energy: -65.405 Base-Backbone interact. energy: -0.090 local terms energy: -62.421511 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -162.023761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.023761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.023761 (E_RNA) where: Base-Base interactions energy: -108.096 where: short stacking energy: -43.277 Base-Backbone interact. energy: -0.047 local terms energy: -53.880580 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -10.316 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -3.765 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -283.952996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.952996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.952996 (E_RNA) where: Base-Base interactions energy: -202.590 where: short stacking energy: -84.641 Base-Backbone interact. energy: -0.001 local terms energy: -81.362113 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -271.692980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.692980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.692980 (E_RNA) where: Base-Base interactions energy: -197.821 where: short stacking energy: -78.399 Base-Backbone interact. energy: -0.576 local terms energy: -73.887989 where: bonds (distance) C4'-P energy: -9.629 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -278.146129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.146129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.146129 (E_RNA) where: Base-Base interactions energy: -201.950 where: short stacking energy: -81.532 Base-Backbone interact. energy: -0.002 local terms energy: -76.194135 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -270.220793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.220793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.220793 (E_RNA) where: Base-Base interactions energy: -197.378 where: short stacking energy: -80.489 Base-Backbone interact. energy: -0.000 local terms energy: -73.985662 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -268.821599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.821599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.821599 (E_RNA) where: Base-Base interactions energy: -197.287 where: short stacking energy: -82.557 Base-Backbone interact. energy: -0.042 local terms energy: -71.492577 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -20.512 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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -266.229576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.229576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.229576 (E_RNA) where: Base-Base interactions energy: -199.419 where: short stacking energy: -81.423 Base-Backbone interact. energy: -0.000 local terms energy: -66.809977 where: bonds (distance) C4'-P energy: -9.091 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -265.611019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.611019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.611019 (E_RNA) where: Base-Base interactions energy: -193.468 where: short stacking energy: -76.485 Base-Backbone interact. energy: -0.000 local terms energy: -72.598700 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -259.318300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.318300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.318300 (E_RNA) where: Base-Base interactions energy: -199.127 where: short stacking energy: -66.622 Base-Backbone interact. energy: -0.118 local terms energy: -60.073276 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -11.403 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -258.599154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.599154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.599154 (E_RNA) where: Base-Base interactions energy: -183.369 where: short stacking energy: -74.379 Base-Backbone interact. energy: -0.000 local terms energy: -75.229924 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -142.676135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.676135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.676135 (E_RNA) where: Base-Base interactions energy: -94.832 where: short stacking energy: -36.097 Base-Backbone interact. energy: 2.030 local terms energy: -53.380451 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -282.364101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.364101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.364101 (E_RNA) where: Base-Base interactions energy: -198.728 where: short stacking energy: -79.640 Base-Backbone interact. energy: -0.000 local terms energy: -85.432210 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -280.886884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.886884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.886884 (E_RNA) where: Base-Base interactions energy: -204.289 where: short stacking energy: -82.117 Base-Backbone interact. energy: -0.000 local terms energy: -76.598178 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -274.561783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.561783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.561783 (E_RNA) where: Base-Base interactions energy: -193.156 where: short stacking energy: -77.929 Base-Backbone interact. energy: -0.000 local terms energy: -81.405314 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -271.325315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.325315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.325315 (E_RNA) where: Base-Base interactions energy: -191.593 where: short stacking energy: -78.549 Base-Backbone interact. energy: -0.001 local terms energy: -79.730970 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -274.276414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.276414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.276414 (E_RNA) where: Base-Base interactions energy: -198.059 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.607 local terms energy: -75.610432 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -277.379320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.379320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.379320 (E_RNA) where: Base-Base interactions energy: -203.744 where: short stacking energy: -82.358 Base-Backbone interact. energy: -0.000 local terms energy: -73.635566 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -10.193 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -251.348255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.348255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.348255 (E_RNA) where: Base-Base interactions energy: -195.297 where: short stacking energy: -66.188 Base-Backbone interact. energy: -0.126 local terms energy: -56.481737 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -0.391 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -257.923759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.923759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.923759 (E_RNA) where: Base-Base interactions energy: -187.415 where: short stacking energy: -78.284 Base-Backbone interact. energy: -0.279 local terms energy: -70.229897 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -20.168 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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -230.020989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.020989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.020989 (E_RNA) where: Base-Base interactions energy: -169.129 where: short stacking energy: -69.800 Base-Backbone interact. energy: -0.408 local terms energy: -62.317676 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -10.632 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -168.271505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.271505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.271505 (E_RNA) where: Base-Base interactions energy: -108.291 where: short stacking energy: -53.371 Base-Backbone interact. energy: 1.472 local terms energy: -61.452453 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -9.953 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: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -279.640878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.640878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.640878 (E_RNA) where: Base-Base interactions energy: -200.121 where: short stacking energy: -82.362 Base-Backbone interact. energy: -0.281 local terms energy: -80.708638 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -275.068860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.068860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.068860 (E_RNA) where: Base-Base interactions energy: -199.514 where: short stacking energy: -81.200 Base-Backbone interact. energy: -0.000 local terms energy: -75.554621 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -12.165 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: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -280.472954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.472954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.472954 (E_RNA) where: Base-Base interactions energy: -200.663 where: short stacking energy: -82.679 Base-Backbone interact. energy: -0.000 local terms energy: -79.809817 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -21.753 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -270.210448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.210448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.210448 (E_RNA) where: Base-Base interactions energy: -193.528 where: short stacking energy: -73.494 Base-Backbone interact. energy: -0.002 local terms energy: -76.680161 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -270.458408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.458408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.458408 (E_RNA) where: Base-Base interactions energy: -200.836 where: short stacking energy: -81.844 Base-Backbone interact. energy: -0.001 local terms energy: -70.210468 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -9.159 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -250.673384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.673384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.673384 (E_RNA) where: Base-Base interactions energy: -190.722 where: short stacking energy: -69.556 Base-Backbone interact. energy: -0.379 local terms energy: -60.887303 where: bonds (distance) C4'-P energy: -9.534 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -269.466783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.466783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.466783 (E_RNA) where: Base-Base interactions energy: -194.773 where: short stacking energy: -80.088 Base-Backbone interact. energy: -0.002 local terms energy: -74.691986 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -247.048162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.048162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.048162 (E_RNA) where: Base-Base interactions energy: -180.159 where: short stacking energy: -72.398 Base-Backbone interact. energy: -0.081 local terms energy: -66.807442 where: bonds (distance) C4'-P energy: -8.233 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -22.979 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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -255.979167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.979167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.979167 (E_RNA) where: Base-Base interactions energy: -188.814 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.191 local terms energy: -66.973377 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -151.044862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.044862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.044862 (E_RNA) where: Base-Base interactions energy: -100.942 where: short stacking energy: -37.026 Base-Backbone interact. energy: -0.245 local terms energy: -50.060780 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -279.287200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.287200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.287200 (E_RNA) where: Base-Base interactions energy: -198.561 where: short stacking energy: -79.722 Base-Backbone interact. energy: -0.000 local terms energy: -80.726296 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -20.375 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: 124 Temperature: 0.950000 Total energy: -278.588912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.588912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.588912 (E_RNA) where: Base-Base interactions energy: -200.066 where: short stacking energy: -80.075 Base-Backbone interact. energy: -0.282 local terms energy: -78.241469 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -272.606094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.606094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.606094 (E_RNA) where: Base-Base interactions energy: -199.676 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.010 local terms energy: -72.920882 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -21.636 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -276.024921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.024921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.024921 (E_RNA) where: Base-Base interactions energy: -200.607 where: short stacking energy: -80.339 Base-Backbone interact. energy: -0.630 local terms energy: -75.064638 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -268.224592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.224592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.224592 (E_RNA) where: Base-Base interactions energy: -193.344 where: short stacking energy: -78.329 Base-Backbone interact. energy: -0.001 local terms energy: -74.879644 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -9.917 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: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -255.823823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.823823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.823823 (E_RNA) where: Base-Base interactions energy: -187.801 where: short stacking energy: -69.300 Base-Backbone interact. energy: -0.059 local terms energy: -68.725948 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -264.674634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.674634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.674634 (E_RNA) where: Base-Base interactions energy: -193.869 where: short stacking energy: -80.955 Base-Backbone interact. energy: -0.001 local terms energy: -71.183598 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -11.392 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -269.226231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.226231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.226231 (E_RNA) where: Base-Base interactions energy: -197.694 where: short stacking energy: -78.210 Base-Backbone interact. energy: -0.000 local terms energy: -71.595560 where: bonds (distance) C4'-P energy: -8.158 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -230.414554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.414554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.414554 (E_RNA) where: Base-Base interactions energy: -167.718 where: short stacking energy: -64.204 Base-Backbone interact. energy: -0.012 local terms energy: -62.684681 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -8.255 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -200.888078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.888078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.888078 (E_RNA) where: Base-Base interactions energy: -142.201 where: short stacking energy: -56.042 Base-Backbone interact. energy: -0.534 local terms energy: -58.241500 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -5.711 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: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -281.624518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.624518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.624518 (E_RNA) where: Base-Base interactions energy: -202.465 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.000 local terms energy: -79.543765 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -282.210442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.210442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.210442 (E_RNA) where: Base-Base interactions energy: -205.134 where: short stacking energy: -81.920 Base-Backbone interact. energy: -0.000 local terms energy: -78.641269 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -279.596256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.596256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.596256 (E_RNA) where: Base-Base interactions energy: -196.025 where: short stacking energy: -80.195 Base-Backbone interact. energy: -0.001 local terms energy: -83.571221 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -21.276 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -271.161771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.161771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.161771 (E_RNA) where: Base-Base interactions energy: -197.927 where: short stacking energy: -80.808 Base-Backbone interact. energy: -0.000 local terms energy: -73.234967 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -10.625 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -23.332 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -265.130012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.130012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.130012 (E_RNA) where: Base-Base interactions energy: -195.454 where: short stacking energy: -75.796 Base-Backbone interact. energy: -0.002 local terms energy: -69.674116 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -268.282680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.282680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.282680 (E_RNA) where: Base-Base interactions energy: -192.828 where: short stacking energy: -78.480 Base-Backbone interact. energy: -0.003 local terms energy: -75.452282 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -10.280 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -22.122 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -250.605831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.605831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.605831 (E_RNA) where: Base-Base interactions energy: -190.375 where: short stacking energy: -68.188 Base-Backbone interact. energy: -0.094 local terms energy: -60.136647 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -9.543 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -255.451192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.451192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.451192 (E_RNA) where: Base-Base interactions energy: -186.217 where: short stacking energy: -78.247 Base-Backbone interact. energy: -0.000 local terms energy: -69.233622 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -251.114524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.114524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.114524 (E_RNA) where: Base-Base interactions energy: -177.729 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.001 local terms energy: -73.385029 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -20.148 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: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -223.789310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.789310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.789310 (E_RNA) where: Base-Base interactions energy: -156.167 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.060 local terms energy: -67.562202 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -277.799324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.799324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.799324 (E_RNA) where: Base-Base interactions energy: -196.003 where: short stacking energy: -81.912 Base-Backbone interact. energy: -0.004 local terms energy: -81.903006 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -277.928422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.928422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.928422 (E_RNA) where: Base-Base interactions energy: -197.561 where: short stacking energy: -80.091 Base-Backbone interact. energy: -0.002 local terms energy: -80.678569 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -281.989451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.989451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.989451 (E_RNA) where: Base-Base interactions energy: -206.207 where: short stacking energy: -83.684 Base-Backbone interact. energy: -0.041 local terms energy: -75.741416 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -269.173962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.173962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.173962 (E_RNA) where: Base-Base interactions energy: -195.622 where: short stacking energy: -81.769 Base-Backbone interact. energy: -0.001 local terms energy: -73.551280 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -6.749 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: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -269.593255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.593255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.593255 (E_RNA) where: Base-Base interactions energy: -200.583 where: short stacking energy: -83.026 Base-Backbone interact. energy: -0.001 local terms energy: -69.013136 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -8.750 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -266.984972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.984972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.984972 (E_RNA) where: Base-Base interactions energy: -190.237 where: short stacking energy: -79.404 Base-Backbone interact. energy: -0.004 local terms energy: -76.743309 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -21.383 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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -260.259859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.259859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.259859 (E_RNA) where: Base-Base interactions energy: -190.427 where: short stacking energy: -79.819 Base-Backbone interact. energy: -0.038 local terms energy: -69.794755 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -11.137 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -255.871255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.871255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.871255 (E_RNA) where: Base-Base interactions energy: -197.360 where: short stacking energy: -68.100 Base-Backbone interact. energy: -0.090 local terms energy: -58.421744 where: bonds (distance) C4'-P energy: -5.366 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -206.663424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.663424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.663424 (E_RNA) where: Base-Base interactions energy: -143.526 where: short stacking energy: -62.361 Base-Backbone interact. energy: -0.017 local terms energy: -63.191844 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -245.936841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.936841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.936841 (E_RNA) where: Base-Base interactions energy: -171.385 where: short stacking energy: -69.046 Base-Backbone interact. energy: -0.007 local terms energy: -75.376504 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -287.091286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.091286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.091286 (E_RNA) where: Base-Base interactions energy: -203.566 where: short stacking energy: -82.663 Base-Backbone interact. energy: -0.173 local terms energy: -84.149031 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -275.749814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.749814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.749814 (E_RNA) where: Base-Base interactions energy: -195.412 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.041 local terms energy: -80.296619 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -275.643729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.643729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.643729 (E_RNA) where: Base-Base interactions energy: -199.361 where: short stacking energy: -80.576 Base-Backbone interact. energy: -0.122 local terms energy: -76.350109 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -272.109206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.109206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.109206 (E_RNA) where: Base-Base interactions energy: -193.701 where: short stacking energy: -74.372 Base-Backbone interact. energy: -0.001 local terms energy: -78.408055 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -278.079005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.079005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.079005 (E_RNA) where: Base-Base interactions energy: -196.606 where: short stacking energy: -75.527 Base-Backbone interact. energy: -0.014 local terms energy: -81.505299 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -266.456346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.456346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.456346 (E_RNA) where: Base-Base interactions energy: -188.480 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.002 local terms energy: -77.974866 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -264.814110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.814110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.814110 (E_RNA) where: Base-Base interactions energy: -192.778 where: short stacking energy: -77.714 Base-Backbone interact. energy: -0.156 local terms energy: -71.880589 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -250.554104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.554104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.554104 (E_RNA) where: Base-Base interactions energy: -189.165 where: short stacking energy: -66.780 Base-Backbone interact. energy: -0.040 local terms energy: -62.967015 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -175.192362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.192362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.192362 (E_RNA) where: Base-Base interactions energy: -117.575 where: short stacking energy: -52.175 Base-Backbone interact. energy: 3.100 local terms energy: -60.717184 where: bonds (distance) C4'-P energy: -9.512 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -172.475902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.475902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.475902 (E_RNA) where: Base-Base interactions energy: -127.054 where: short stacking energy: -47.324 Base-Backbone interact. energy: -0.097 local terms energy: -45.324872 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -2.471 tors. eta vs tors. theta energy: -10.302 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: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -285.243245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.243245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.243245 (E_RNA) where: Base-Base interactions energy: -201.975 where: short stacking energy: -83.630 Base-Backbone interact. energy: -0.000 local terms energy: -83.267502 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -278.708116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.708116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.708116 (E_RNA) where: Base-Base interactions energy: -196.097 where: short stacking energy: -79.943 Base-Backbone interact. energy: -0.000 local terms energy: -82.793191 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -273.626831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.626831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.626831 (E_RNA) where: Base-Base interactions energy: -192.158 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.000 local terms energy: -81.468739 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -269.579997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.579997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.579997 (E_RNA) where: Base-Base interactions energy: -196.064 where: short stacking energy: -79.814 Base-Backbone interact. energy: -0.280 local terms energy: -73.236426 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -265.351011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.351011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.351011 (E_RNA) where: Base-Base interactions energy: -190.427 where: short stacking energy: -77.917 Base-Backbone interact. energy: -0.196 local terms energy: -76.218484 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -266.599418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.599418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.599418 (E_RNA) where: Base-Base interactions energy: -194.249 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.000 local terms energy: -73.447496 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -260.348847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.348847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.348847 (E_RNA) where: Base-Base interactions energy: -200.042 where: short stacking energy: -69.631 Base-Backbone interact. energy: -0.106 local terms energy: -60.228345 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -10.773 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -8.679 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: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -242.813091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.813091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.813091 (E_RNA) where: Base-Base interactions energy: -173.418 where: short stacking energy: -71.830 Base-Backbone interact. energy: -0.003 local terms energy: -69.392003 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -10.152 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -166.023716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.023716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.023716 (E_RNA) where: Base-Base interactions energy: -122.571 where: short stacking energy: -43.437 Base-Backbone interact. energy: -0.334 local terms energy: -43.575706 where: bonds (distance) C4'-P energy: -8.437 bonds (distance) P-C4' energy: -8.740 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -134.076636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.076636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.076636 (E_RNA) where: Base-Base interactions energy: -87.664 where: short stacking energy: -43.707 Base-Backbone interact. energy: 0.216 local terms energy: -46.627861 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -9.638 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -279.263535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.263535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.263535 (E_RNA) where: Base-Base interactions energy: -198.165 where: short stacking energy: -78.892 Base-Backbone interact. energy: -0.001 local terms energy: -82.160555 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -283.153165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.153165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.153165 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -83.639 Base-Backbone interact. energy: -0.001 local terms energy: -82.844680 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -22.611 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: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -281.843611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.843611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.843611 (E_RNA) where: Base-Base interactions energy: -204.672 where: short stacking energy: -84.679 Base-Backbone interact. energy: -0.000 local terms energy: -77.171696 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -271.036405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.036405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.036405 (E_RNA) where: Base-Base interactions energy: -197.246 where: short stacking energy: -81.195 Base-Backbone interact. energy: -0.000 local terms energy: -73.789922 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -278.767851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.767851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.767851 (E_RNA) where: Base-Base interactions energy: -197.214 where: short stacking energy: -83.639 Base-Backbone interact. energy: -0.004 local terms energy: -81.549838 where: bonds (distance) C4'-P energy: -10.089 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -24.302 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: 129 Temperature: 1.150000 Total energy: -260.212053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.212053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.212053 (E_RNA) where: Base-Base interactions energy: -193.749 where: short stacking energy: -70.471 Base-Backbone interact. energy: -0.102 local terms energy: -66.361481 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -10.780 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -258.771689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.771689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.771689 (E_RNA) where: Base-Base interactions energy: -187.827 where: short stacking energy: -80.206 Base-Backbone interact. energy: -0.305 local terms energy: -71.082681 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -261.015588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.015588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.015588 (E_RNA) where: Base-Base interactions energy: -189.948 where: short stacking energy: -73.229 Base-Backbone interact. energy: -0.000 local terms energy: -71.067110 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -9.112 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -175.755549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.755549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.755549 (E_RNA) where: Base-Base interactions energy: -121.496 where: short stacking energy: -48.420 Base-Backbone interact. energy: 0.847 local terms energy: -56.016574 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -145.766985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.766985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.766985 (E_RNA) where: Base-Base interactions energy: -96.046 where: short stacking energy: -41.048 Base-Backbone interact. energy: -0.291 local terms energy: -49.721556 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -284.407648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.407648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.407648 (E_RNA) where: Base-Base interactions energy: -203.029 where: short stacking energy: -84.256 Base-Backbone interact. energy: -0.000 local terms energy: -81.378545 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -280.339482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.339482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.339482 (E_RNA) where: Base-Base interactions energy: -199.923 where: short stacking energy: -79.720 Base-Backbone interact. energy: -0.002 local terms energy: -80.413518 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -276.223283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.223283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.223283 (E_RNA) where: Base-Base interactions energy: -200.452 where: short stacking energy: -84.071 Base-Backbone interact. energy: -0.000 local terms energy: -75.770655 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -270.014113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.014113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.014113 (E_RNA) where: Base-Base interactions energy: -198.051 where: short stacking energy: -78.544 Base-Backbone interact. energy: -0.000 local terms energy: -71.962700 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -270.246399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.246399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.246399 (E_RNA) where: Base-Base interactions energy: -190.880 where: short stacking energy: -80.245 Base-Backbone interact. energy: -0.291 local terms energy: -79.075712 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -262.489657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.489657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.489657 (E_RNA) where: Base-Base interactions energy: -193.487 where: short stacking energy: -66.976 Base-Backbone interact. energy: -0.173 local terms energy: -68.829852 where: bonds (distance) C4'-P energy: -9.902 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -266.186681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.186681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.186681 (E_RNA) where: Base-Base interactions energy: -194.602 where: short stacking energy: -78.765 Base-Backbone interact. energy: -0.000 local terms energy: -71.584663 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -257.626951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.626951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.626951 (E_RNA) where: Base-Base interactions energy: -185.268 where: short stacking energy: -74.432 Base-Backbone interact. energy: -0.330 local terms energy: -72.029048 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -136.976808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.976808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.976808 (E_RNA) where: Base-Base interactions energy: -78.845 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.717 local terms energy: -57.414972 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -6.797 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -160.939630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.939630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.939630 (E_RNA) where: Base-Base interactions energy: -103.435 where: short stacking energy: -43.802 Base-Backbone interact. energy: -0.464 local terms energy: -57.222763 where: bonds (distance) C4'-P energy: -9.074 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -283.044531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.044531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.044531 (E_RNA) where: Base-Base interactions energy: -192.664 where: short stacking energy: -79.033 Base-Backbone interact. energy: -0.000 local terms energy: -90.380642 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -274.277524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.277524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.277524 (E_RNA) where: Base-Base interactions energy: -200.610 where: short stacking energy: -84.883 Base-Backbone interact. energy: -0.004 local terms energy: -73.662972 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -271.946596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.946596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.946596 (E_RNA) where: Base-Base interactions energy: -201.404 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.002 local terms energy: -70.842480 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -273.604636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.604636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.604636 (E_RNA) where: Base-Base interactions energy: -198.724 where: short stacking energy: -82.991 Base-Backbone interact. energy: -0.000 local terms energy: -74.880256 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -12.803 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -272.236513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.236513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.236513 (E_RNA) where: Base-Base interactions energy: -196.503 where: short stacking energy: -79.743 Base-Backbone interact. energy: -0.000 local terms energy: -76.382889 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -9.647 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -264.528904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.528904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.528904 (E_RNA) where: Base-Base interactions energy: -191.254 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.000 local terms energy: -74.086825 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -259.908705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.908705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.908705 (E_RNA) where: Base-Base interactions energy: -200.742 where: short stacking energy: -67.508 Base-Backbone interact. energy: -0.103 local terms energy: -59.063862 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -260.123108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.123108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.123108 (E_RNA) where: Base-Base interactions energy: -192.717 where: short stacking energy: -80.682 Base-Backbone interact. energy: -0.239 local terms energy: -67.166499 where: bonds (distance) C4'-P energy: -8.966 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -132.642415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.642415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.642415 (E_RNA) where: Base-Base interactions energy: -80.321 where: short stacking energy: -40.034 Base-Backbone interact. energy: -0.498 local terms energy: -52.614527 where: bonds (distance) C4'-P energy: -9.803 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -86.562310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.562310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.562310 (E_RNA) where: Base-Base interactions energy: -38.568 where: short stacking energy: -19.212 Base-Backbone interact. energy: 0.782 local terms energy: -49.002170 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -8.190 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: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -287.124221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.124221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.124221 (E_RNA) where: Base-Base interactions energy: -205.425 where: short stacking energy: -81.411 Base-Backbone interact. energy: -0.000 local terms energy: -82.456148 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -281.484755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.484755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.484755 (E_RNA) where: Base-Base interactions energy: -203.790 where: short stacking energy: -80.737 Base-Backbone interact. energy: -0.000 local terms energy: -77.748752 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -11.219 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: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -274.584173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.584173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.584173 (E_RNA) where: Base-Base interactions energy: -198.067 where: short stacking energy: -80.295 Base-Backbone interact. energy: -0.632 local terms energy: -76.268802 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -273.009695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.009695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.009695 (E_RNA) where: Base-Base interactions energy: -202.440 where: short stacking energy: -82.143 Base-Backbone interact. energy: -0.000 local terms energy: -71.862607 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -265.546577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.546577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.546577 (E_RNA) where: Base-Base interactions energy: -191.147 where: short stacking energy: -80.126 Base-Backbone interact. energy: -0.414 local terms energy: -73.985440 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -270.011897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.011897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.011897 (E_RNA) where: Base-Base interactions energy: -196.757 where: short stacking energy: -77.684 Base-Backbone interact. energy: -0.000 local terms energy: -74.944562 where: bonds (distance) C4'-P energy: -10.081 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -265.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.369634 (E_RNA) where: Base-Base interactions energy: -192.508 where: short stacking energy: -77.187 Base-Backbone interact. energy: -0.000 local terms energy: -73.378971 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -11.177 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: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -250.125784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.125784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.125784 (E_RNA) where: Base-Base interactions energy: -186.255 where: short stacking energy: -65.412 Base-Backbone interact. energy: -0.041 local terms energy: -63.829519 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -88.430384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.430384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.430384 (E_RNA) where: Base-Base interactions energy: -48.535 where: short stacking energy: -21.479 Base-Backbone interact. energy: -0.395 local terms energy: -39.500848 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -138.288144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.288144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.288144 (E_RNA) where: Base-Base interactions energy: -88.510 where: short stacking energy: -39.952 Base-Backbone interact. energy: -0.192 local terms energy: -50.396251 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -9.231 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -282.005896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.005896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.005896 (E_RNA) where: Base-Base interactions energy: -203.266 where: short stacking energy: -80.048 Base-Backbone interact. energy: -0.000 local terms energy: -78.739886 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -13.073 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: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -279.909599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.909599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.909599 (E_RNA) where: Base-Base interactions energy: -194.414 where: short stacking energy: -76.731 Base-Backbone interact. energy: -0.000 local terms energy: -86.168551 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -274.439099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.439099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.439099 (E_RNA) where: Base-Base interactions energy: -198.428 where: short stacking energy: -79.266 Base-Backbone interact. energy: -0.001 local terms energy: -76.765662 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -11.878 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -12.053 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: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -273.462804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.462804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.462804 (E_RNA) where: Base-Base interactions energy: -200.562 where: short stacking energy: -82.188 Base-Backbone interact. energy: -0.000 local terms energy: -73.534741 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -270.120121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.120121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.120121 (E_RNA) where: Base-Base interactions energy: -197.240 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.002 local terms energy: -73.542353 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -9.123 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -265.164527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.164527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.164527 (E_RNA) where: Base-Base interactions energy: -194.378 where: short stacking energy: -78.606 Base-Backbone interact. energy: -0.001 local terms energy: -73.901590 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -257.925926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.925926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.925926 (E_RNA) where: Base-Base interactions energy: -191.149 where: short stacking energy: -75.757 Base-Backbone interact. energy: -0.001 local terms energy: -66.776001 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -248.414742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.414742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.414742 (E_RNA) where: Base-Base interactions energy: -185.982 where: short stacking energy: -66.735 Base-Backbone interact. energy: -0.022 local terms energy: -62.694776 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -82.126200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.126200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.126200 (E_RNA) where: Base-Base interactions energy: -46.068 where: short stacking energy: -24.282 Base-Backbone interact. energy: 1.417 local terms energy: -38.977367 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -2.426 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: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -85.925581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.925581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.925581 (E_RNA) where: Base-Base interactions energy: -49.740 where: short stacking energy: -17.166 Base-Backbone interact. energy: 1.250 local terms energy: -37.435856 where: bonds (distance) C4'-P energy: -7.198 bonds (distance) P-C4' energy: -8.889 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -2.298 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: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -281.056031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.056031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.056031 (E_RNA) where: Base-Base interactions energy: -204.873 where: short stacking energy: -83.286 Base-Backbone interact. energy: -0.001 local terms energy: -76.182250 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -10.552 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: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -281.005376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.005376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.005376 (E_RNA) where: Base-Base interactions energy: -199.023 where: short stacking energy: -78.203 Base-Backbone interact. energy: -0.000 local terms energy: -82.587063 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -272.007652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.007652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.007652 (E_RNA) where: Base-Base interactions energy: -202.142 where: short stacking energy: -82.902 Base-Backbone interact. energy: -0.001 local terms energy: -70.562057 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -281.322665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.322665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.322665 (E_RNA) where: Base-Base interactions energy: -202.467 where: short stacking energy: -79.589 Base-Backbone interact. energy: -0.004 local terms energy: -79.126391 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -279.979054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.979054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.979054 (E_RNA) where: Base-Base interactions energy: -197.228 where: short stacking energy: -79.125 Base-Backbone interact. energy: -0.000 local terms energy: -82.750946 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -270.433443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.433443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.433443 (E_RNA) where: Base-Base interactions energy: -193.075 where: short stacking energy: -77.771 Base-Backbone interact. energy: -0.148 local terms energy: -77.210062 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -257.542156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.542156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.542156 (E_RNA) where: Base-Base interactions energy: -189.615 where: short stacking energy: -74.637 Base-Backbone interact. energy: -0.044 local terms energy: -68.418234 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -260.840371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.840371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.840371 (E_RNA) where: Base-Base interactions energy: -188.425 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.214 local terms energy: -73.381654 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -22.575 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -84.419882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.419882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.419882 (E_RNA) where: Base-Base interactions energy: -41.725 where: short stacking energy: -17.370 Base-Backbone interact. energy: -0.354 local terms energy: -44.174518 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -9.665 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -109.145272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.145272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.145272 (E_RNA) where: Base-Base interactions energy: -73.259 where: short stacking energy: -25.523 Base-Backbone interact. energy: 0.093 local terms energy: -35.979495 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.978 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -0.714 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: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -282.866673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.866673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.866673 (E_RNA) where: Base-Base interactions energy: -203.521 where: short stacking energy: -81.180 Base-Backbone interact. energy: -0.000 local terms energy: -80.586278 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -14.105 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: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -280.342221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.342221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.342221 (E_RNA) where: Base-Base interactions energy: -203.231 where: short stacking energy: -82.980 Base-Backbone interact. energy: -0.240 local terms energy: -78.441901 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -272.270364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.270364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.270364 (E_RNA) where: Base-Base interactions energy: -194.622 where: short stacking energy: -80.289 Base-Backbone interact. energy: -0.000 local terms energy: -77.839660 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -274.627327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.627327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.627327 (E_RNA) where: Base-Base interactions energy: -194.098 where: short stacking energy: -77.990 Base-Backbone interact. energy: -0.583 local terms energy: -79.946839 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -21.445 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -268.738209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.738209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.738209 (E_RNA) where: Base-Base interactions energy: -188.275 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.016 local terms energy: -81.231410 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -264.330356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.330356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.330356 (E_RNA) where: Base-Base interactions energy: -193.636 where: short stacking energy: -80.190 Base-Backbone interact. energy: -0.003 local terms energy: -72.377632 where: bonds (distance) C4'-P energy: -9.588 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -265.966616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.966616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.966616 (E_RNA) where: Base-Base interactions energy: -194.285 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.013 local terms energy: -71.668494 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -261.237916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.237916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.237916 (E_RNA) where: Base-Base interactions energy: -189.100 where: short stacking energy: -78.586 Base-Backbone interact. energy: -0.013 local terms energy: -72.163852 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -85.014620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.014620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.014620 (E_RNA) where: Base-Base interactions energy: -31.271 where: short stacking energy: -26.021 Base-Backbone interact. energy: -0.370 local terms energy: -54.597028 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -80.501841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.501841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.501841 (E_RNA) where: Base-Base interactions energy: -38.032 where: short stacking energy: -36.059 Base-Backbone interact. energy: -0.509 local terms energy: -42.508589 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -7.786 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -2.216 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -281.366426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.366426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.366426 (E_RNA) where: Base-Base interactions energy: -199.111 where: short stacking energy: -81.000 Base-Backbone interact. energy: -0.000 local terms energy: -82.321488 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -12.472 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: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -277.340632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.340632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.340632 (E_RNA) where: Base-Base interactions energy: -197.066 where: short stacking energy: -75.937 Base-Backbone interact. energy: -0.000 local terms energy: -81.279282 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -276.362253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.362253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.362253 (E_RNA) where: Base-Base interactions energy: -200.065 where: short stacking energy: -81.833 Base-Backbone interact. energy: -0.000 local terms energy: -76.296938 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -10.241 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -270.450140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.450140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.450140 (E_RNA) where: Base-Base interactions energy: -197.098 where: short stacking energy: -80.575 Base-Backbone interact. energy: -0.000 local terms energy: -73.351902 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -21.112 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: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -267.833406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.833406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.833406 (E_RNA) where: Base-Base interactions energy: -198.392 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.000 local terms energy: -69.982520 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -263.798504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.798504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.798504 (E_RNA) where: Base-Base interactions energy: -193.066 where: short stacking energy: -80.041 Base-Backbone interact. energy: -0.001 local terms energy: -72.496102 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -12.834 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: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -262.641451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.641451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.641451 (E_RNA) where: Base-Base interactions energy: -190.955 where: short stacking energy: -76.689 Base-Backbone interact. energy: -0.002 local terms energy: -71.846976 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -244.749468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.749468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.749468 (E_RNA) where: Base-Base interactions energy: -173.071 where: short stacking energy: -75.966 Base-Backbone interact. energy: -0.000 local terms energy: -71.678071 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -20.588 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: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -76.322214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.322214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.322214 (E_RNA) where: Base-Base interactions energy: -34.148 where: short stacking energy: -23.503 Base-Backbone interact. energy: -1.550 local terms energy: -41.304442 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -11.370 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: 1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -69.385640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.385640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.385640 (E_RNA) where: Base-Base interactions energy: -26.731 where: short stacking energy: -23.888 Base-Backbone interact. energy: -0.273 local terms energy: -43.122514 where: bonds (distance) C4'-P energy: -8.396 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -7.318 flat angles P-C4'-P energy: -10.949 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: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -280.775876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.775876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.775876 (E_RNA) where: Base-Base interactions energy: -200.449 where: short stacking energy: -81.337 Base-Backbone interact. energy: -0.000 local terms energy: -80.895288 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -279.204049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.204049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.204049 (E_RNA) where: Base-Base interactions energy: -199.827 where: short stacking energy: -79.785 Base-Backbone interact. energy: -0.001 local terms energy: -79.376148 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -275.971005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.971005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.971005 (E_RNA) where: Base-Base interactions energy: -198.041 where: short stacking energy: -79.118 Base-Backbone interact. energy: -0.312 local terms energy: -77.618477 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -275.469902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.469902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.469902 (E_RNA) where: Base-Base interactions energy: -194.771 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.000 local terms energy: -81.061731 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -258.955823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.955823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.955823 (E_RNA) where: Base-Base interactions energy: -193.275 where: short stacking energy: -78.868 Base-Backbone interact. energy: -0.288 local terms energy: -65.392738 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -6.832 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -11.466 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -266.252094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.252094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.252094 (E_RNA) where: Base-Base interactions energy: -197.103 where: short stacking energy: -77.941 Base-Backbone interact. energy: -0.002 local terms energy: -69.147004 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -10.501 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: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -267.081548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.081548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.081548 (E_RNA) where: Base-Base interactions energy: -197.064 where: short stacking energy: -78.654 Base-Backbone interact. energy: -0.000 local terms energy: -70.059525 where: bonds (distance) C4'-P energy: -7.806 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -261.034910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.034910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.034910 (E_RNA) where: Base-Base interactions energy: -184.098 where: short stacking energy: -73.228 Base-Backbone interact. energy: -0.942 local terms energy: -75.994783 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -9.516 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -90.326852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.326852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.326852 (E_RNA) where: Base-Base interactions energy: -40.296 where: short stacking energy: -21.943 Base-Backbone interact. energy: -0.326 local terms energy: -49.916607 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -10.609 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: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -78.022980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.022980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.022980 (E_RNA) where: Base-Base interactions energy: -31.568 where: short stacking energy: -21.419 Base-Backbone interact. energy: -0.255 local terms energy: -46.199930 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -8.342 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -282.587088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.587088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.587088 (E_RNA) where: Base-Base interactions energy: -197.990 where: short stacking energy: -79.489 Base-Backbone interact. energy: -0.041 local terms energy: -84.555267 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -280.610936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.610936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.610936 (E_RNA) where: Base-Base interactions energy: -201.354 where: short stacking energy: -81.663 Base-Backbone interact. energy: -0.157 local terms energy: -79.100066 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -274.465356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.465356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.465356 (E_RNA) where: Base-Base interactions energy: -194.658 where: short stacking energy: -77.207 Base-Backbone interact. energy: -0.002 local terms energy: -80.375835 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -272.992451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.992451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.992451 (E_RNA) where: Base-Base interactions energy: -192.304 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.520 local terms energy: -80.596844 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -272.311301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.311301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.311301 (E_RNA) where: Base-Base interactions energy: -200.580 where: short stacking energy: -79.521 Base-Backbone interact. energy: -0.000 local terms energy: -71.731142 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -9.205 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -253.486408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.486408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.486408 (E_RNA) where: Base-Base interactions energy: -193.356 where: short stacking energy: -77.106 Base-Backbone interact. energy: -0.007 local terms energy: -61.189677 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -10.286 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: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -266.456963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.456963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.456963 (E_RNA) where: Base-Base interactions energy: -194.278 where: short stacking energy: -81.787 Base-Backbone interact. energy: -0.001 local terms energy: -72.641221 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -258.838890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.838890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.838890 (E_RNA) where: Base-Base interactions energy: -193.815 where: short stacking energy: -80.673 Base-Backbone interact. energy: -0.360 local terms energy: -64.663658 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -152.909581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.909581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.909581 (E_RNA) where: Base-Base interactions energy: -98.555 where: short stacking energy: -46.269 Base-Backbone interact. energy: -0.240 local terms energy: -54.204211 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -80.548407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.548407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.548407 (E_RNA) where: Base-Base interactions energy: -39.884 where: short stacking energy: -16.136 Base-Backbone interact. energy: -0.115 local terms energy: -40.549868 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -279.779752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.779752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.779752 (E_RNA) where: Base-Base interactions energy: -199.813 where: short stacking energy: -80.449 Base-Backbone interact. energy: -0.575 local terms energy: -79.606595 where: bonds (distance) C4'-P energy: -10.457 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -279.688209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.688209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.688209 (E_RNA) where: Base-Base interactions energy: -201.488 where: short stacking energy: -83.784 Base-Backbone interact. energy: -0.000 local terms energy: -78.199978 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -273.605620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.605620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.605620 (E_RNA) where: Base-Base interactions energy: -195.625 where: short stacking energy: -80.590 Base-Backbone interact. energy: -0.001 local terms energy: -78.206149 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -269.728290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.728290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.728290 (E_RNA) where: Base-Base interactions energy: -192.800 where: short stacking energy: -79.749 Base-Backbone interact. energy: -0.000 local terms energy: -76.928227 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -22.217 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: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -266.143752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.143752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.143752 (E_RNA) where: Base-Base interactions energy: -197.089 where: short stacking energy: -79.581 Base-Backbone interact. energy: -0.002 local terms energy: -69.052959 where: bonds (distance) C4'-P energy: -7.974 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -22.260 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: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -266.562452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.562452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.562452 (E_RNA) where: Base-Base interactions energy: -194.047 where: short stacking energy: -80.344 Base-Backbone interact. energy: -0.122 local terms energy: -73.891133 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -260.259555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.259555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.259555 (E_RNA) where: Base-Base interactions energy: -191.444 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.123 local terms energy: -70.745709 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -250.502971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.502971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.502971 (E_RNA) where: Base-Base interactions energy: -182.256 where: short stacking energy: -74.709 Base-Backbone interact. energy: -0.001 local terms energy: -68.283734 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -155.240737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.240737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.240737 (E_RNA) where: Base-Base interactions energy: -103.560 where: short stacking energy: -41.757 Base-Backbone interact. energy: -0.562 local terms energy: -52.413415 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -8.874 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: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -68.474654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.474654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.474654 (E_RNA) where: Base-Base interactions energy: -31.100 where: short stacking energy: -13.088 Base-Backbone interact. energy: -0.235 local terms energy: -37.139449 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: 4.059 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -281.453110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.453110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.453110 (E_RNA) where: Base-Base interactions energy: -201.300 where: short stacking energy: -80.772 Base-Backbone interact. energy: -0.124 local terms energy: -80.637683 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -278.400830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.400830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.400830 (E_RNA) where: Base-Base interactions energy: -203.797 where: short stacking energy: -82.460 Base-Backbone interact. energy: -0.122 local terms energy: -75.046346 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -276.323231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.323231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.323231 (E_RNA) where: Base-Base interactions energy: -201.808 where: short stacking energy: -80.828 Base-Backbone interact. energy: -0.290 local terms energy: -74.808309 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -272.681063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.681063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.681063 (E_RNA) where: Base-Base interactions energy: -197.232 where: short stacking energy: -81.125 Base-Backbone interact. energy: -0.279 local terms energy: -75.169893 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -20.702 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: 140 Temperature: 1.100000 Total energy: -260.538039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.538039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.538039 (E_RNA) where: Base-Base interactions energy: -188.525 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.000 local terms energy: -72.012487 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -8.831 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -12.204 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -259.181402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.181402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.181402 (E_RNA) where: Base-Base interactions energy: -187.349 where: short stacking energy: -72.270 Base-Backbone interact. energy: -0.001 local terms energy: -71.883471 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -258.550142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.550142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.550142 (E_RNA) where: Base-Base interactions energy: -189.612 where: short stacking energy: -74.253 Base-Backbone interact. energy: -0.002 local terms energy: -69.501746 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -262.023525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.023525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.023525 (E_RNA) where: Base-Base interactions energy: -194.211 where: short stacking energy: -78.541 Base-Backbone interact. energy: -0.001 local terms energy: -71.488429 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -160.443029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.443029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.443029 (E_RNA) where: Base-Base interactions energy: -103.457 where: short stacking energy: -39.998 Base-Backbone interact. energy: -0.019 local terms energy: -56.966985 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -8.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -73.943959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.943959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.943959 (E_RNA) where: Base-Base interactions energy: -33.891 where: short stacking energy: -19.916 Base-Backbone interact. energy: -0.633 local terms energy: -39.419241 where: bonds (distance) C4'-P energy: -8.220 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: 2.112 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: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -281.705387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.705387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.705387 (E_RNA) where: Base-Base interactions energy: -199.881 where: short stacking energy: -84.294 Base-Backbone interact. energy: -0.000 local terms energy: -81.824198 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -22.699 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: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -279.089587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.089587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.089587 (E_RNA) where: Base-Base interactions energy: -200.563 where: short stacking energy: -80.496 Base-Backbone interact. energy: -0.000 local terms energy: -78.526597 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -274.029413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.029413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.029413 (E_RNA) where: Base-Base interactions energy: -192.157 where: short stacking energy: -81.136 Base-Backbone interact. energy: -0.002 local terms energy: -82.105542 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -261.144720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.144720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.144720 (E_RNA) where: Base-Base interactions energy: -195.247 where: short stacking energy: -61.857 Base-Backbone interact. energy: -0.012 local terms energy: -65.885553 where: bonds (distance) C4'-P energy: -8.875 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -267.132457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.132457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.132457 (E_RNA) where: Base-Base interactions energy: -191.935 where: short stacking energy: -77.093 Base-Backbone interact. energy: -0.001 local terms energy: -75.196283 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -22.140 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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -264.038768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.038768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.038768 (E_RNA) where: Base-Base interactions energy: -191.200 where: short stacking energy: -80.260 Base-Backbone interact. energy: -0.000 local terms energy: -72.839008 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -261.757374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.757374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.757374 (E_RNA) where: Base-Base interactions energy: -188.732 where: short stacking energy: -78.402 Base-Backbone interact. energy: -0.000 local terms energy: -74.140209 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -258.358753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.358753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.358753 (E_RNA) where: Base-Base interactions energy: -194.117 where: short stacking energy: -75.299 Base-Backbone interact. energy: -0.001 local terms energy: -64.240695 where: bonds (distance) C4'-P energy: -8.114 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -180.123207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.123207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.123207 (E_RNA) where: Base-Base interactions energy: -112.145 where: short stacking energy: -46.943 Base-Backbone interact. energy: -0.211 local terms energy: -67.766877 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -8.328 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -121.737578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.737578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.737578 (E_RNA) where: Base-Base interactions energy: -76.840 where: short stacking energy: -35.161 Base-Backbone interact. energy: -0.569 local terms energy: -45.445958 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -283.382970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.382970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.382970 (E_RNA) where: Base-Base interactions energy: -205.723 where: short stacking energy: -83.150 Base-Backbone interact. energy: -0.002 local terms energy: -78.251706 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -280.481871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.481871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.481871 (E_RNA) where: Base-Base interactions energy: -202.313 where: short stacking energy: -80.935 Base-Backbone interact. energy: -0.000 local terms energy: -78.168645 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -21.325 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -265.472870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.472870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.472870 (E_RNA) where: Base-Base interactions energy: -188.813 where: short stacking energy: -67.789 Base-Backbone interact. energy: -0.100 local terms energy: -76.720354 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -284.739668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.739668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.739668 (E_RNA) where: Base-Base interactions energy: -202.620 where: short stacking energy: -84.344 Base-Backbone interact. energy: -0.238 local terms energy: -81.881276 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -270.653295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.653295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.653295 (E_RNA) where: Base-Base interactions energy: -188.101 where: short stacking energy: -81.108 Base-Backbone interact. energy: -0.587 local terms energy: -81.964892 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -264.195010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.195010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.195010 (E_RNA) where: Base-Base interactions energy: -194.413 where: short stacking energy: -79.195 Base-Backbone interact. energy: -0.000 local terms energy: -69.781811 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -252.975036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.975036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.975036 (E_RNA) where: Base-Base interactions energy: -186.669 where: short stacking energy: -75.350 Base-Backbone interact. energy: -0.002 local terms energy: -68.183371 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -260.440579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.440579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.440579 (E_RNA) where: Base-Base interactions energy: -192.913 where: short stacking energy: -75.882 Base-Backbone interact. energy: -0.001 local terms energy: -68.989225 where: bonds (distance) C4'-P energy: -8.631 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -138.692840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.692840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.692840 (E_RNA) where: Base-Base interactions energy: -97.004 where: short stacking energy: -37.327 Base-Backbone interact. energy: 1.133 local terms energy: -46.885475 where: bonds (distance) C4'-P energy: -7.007 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -188.534579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.534579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.534579 (E_RNA) where: Base-Base interactions energy: -131.063 where: short stacking energy: -59.070 Base-Backbone interact. energy: -0.000 local terms energy: -57.470970 where: bonds (distance) C4'-P energy: -5.119 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -284.676716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.676716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.676716 (E_RNA) where: Base-Base interactions energy: -201.308 where: short stacking energy: -81.714 Base-Backbone interact. energy: -0.001 local terms energy: -83.367651 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -278.723642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.723642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.723642 (E_RNA) where: Base-Base interactions energy: -202.715 where: short stacking energy: -81.343 Base-Backbone interact. energy: -0.156 local terms energy: -76.530198 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -264.425906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.425906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.425906 (E_RNA) where: Base-Base interactions energy: -195.984 where: short stacking energy: -78.563 Base-Backbone interact. energy: -0.041 local terms energy: -71.644025 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -271.755207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.755207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.755207 (E_RNA) where: Base-Base interactions energy: -193.435 where: short stacking energy: -80.191 Base-Backbone interact. energy: -0.001 local terms energy: -78.319705 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -274.777865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.777865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.777865 (E_RNA) where: Base-Base interactions energy: -196.205 where: short stacking energy: -79.302 Base-Backbone interact. energy: -0.591 local terms energy: -77.994328 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -269.438706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.438706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.438706 (E_RNA) where: Base-Base interactions energy: -195.547 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.000 local terms energy: -73.891177 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -256.185831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.185831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.185831 (E_RNA) where: Base-Base interactions energy: -186.929 where: short stacking energy: -78.175 Base-Backbone interact. energy: -0.013 local terms energy: -73.988791 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -11.730 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: 4.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -259.754854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.754854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.754854 (E_RNA) where: Base-Base interactions energy: -191.207 where: short stacking energy: -79.635 Base-Backbone interact. energy: -0.000 local terms energy: -70.192708 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -131.504045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.504045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.504045 (E_RNA) where: Base-Base interactions energy: -91.606 where: short stacking energy: -42.638 Base-Backbone interact. energy: -0.154 local terms energy: -42.081853 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -9.289 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -213.649945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.649945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.649945 (E_RNA) where: Base-Base interactions energy: -145.092 where: short stacking energy: -60.018 Base-Backbone interact. energy: 0.052 local terms energy: -68.609973 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -15.561 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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -287.927899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.927899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.927899 (E_RNA) where: Base-Base interactions energy: -204.159 where: short stacking energy: -83.379 Base-Backbone interact. energy: -0.001 local terms energy: -84.133156 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -282.865107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.865107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.865107 (E_RNA) where: Base-Base interactions energy: -202.163 where: short stacking energy: -82.276 Base-Backbone interact. energy: -0.000 local terms energy: -81.237637 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -272.150773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.150773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.150773 (E_RNA) where: Base-Base interactions energy: -192.719 where: short stacking energy: -77.864 Base-Backbone interact. energy: -0.066 local terms energy: -80.000505 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -272.668952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.668952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.668952 (E_RNA) where: Base-Base interactions energy: -200.022 where: short stacking energy: -81.046 Base-Backbone interact. energy: -0.000 local terms energy: -72.972754 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -10.297 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -270.085408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.085408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.085408 (E_RNA) where: Base-Base interactions energy: -199.101 where: short stacking energy: -81.673 Base-Backbone interact. energy: -0.696 local terms energy: -72.643384 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -257.624767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.624767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.624767 (E_RNA) where: Base-Base interactions energy: -182.126 where: short stacking energy: -71.292 Base-Backbone interact. energy: 0.832 local terms energy: -76.330597 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -262.838872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.838872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.838872 (E_RNA) where: Base-Base interactions energy: -190.249 where: short stacking energy: -78.056 Base-Backbone interact. energy: -0.786 local terms energy: -72.106161 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -257.074271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.074271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.074271 (E_RNA) where: Base-Base interactions energy: -189.950 where: short stacking energy: -79.246 Base-Backbone interact. energy: -0.001 local terms energy: -71.699604 where: bonds (distance) C4'-P energy: -9.041 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -255.335077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.335077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.335077 (E_RNA) where: Base-Base interactions energy: -183.369 where: short stacking energy: -75.028 Base-Backbone interact. energy: -0.335 local terms energy: -71.770960 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -11.585 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: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -133.254016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.254016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.254016 (E_RNA) where: Base-Base interactions energy: -86.568 where: short stacking energy: -38.065 Base-Backbone interact. energy: 4.253 local terms energy: -50.973897 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -280.069946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.069946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.069946 (E_RNA) where: Base-Base interactions energy: -198.002 where: short stacking energy: -77.755 Base-Backbone interact. energy: -0.000 local terms energy: -82.068082 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -277.698213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.698213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.698213 (E_RNA) where: Base-Base interactions energy: -204.807 where: short stacking energy: -82.794 Base-Backbone interact. energy: -0.000 local terms energy: -73.410235 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -280.256337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.256337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.256337 (E_RNA) where: Base-Base interactions energy: -203.500 where: short stacking energy: -82.113 Base-Backbone interact. energy: -0.001 local terms energy: -77.054111 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -268.389824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.389824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.389824 (E_RNA) where: Base-Base interactions energy: -192.005 where: short stacking energy: -74.659 Base-Backbone interact. energy: -0.787 local terms energy: -75.598051 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -269.938059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.938059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.938059 (E_RNA) where: Base-Base interactions energy: -194.734 where: short stacking energy: -80.622 Base-Backbone interact. energy: -0.001 local terms energy: -75.206712 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -266.038414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.038414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.038414 (E_RNA) where: Base-Base interactions energy: -199.843 where: short stacking energy: -80.903 Base-Backbone interact. energy: -0.000 local terms energy: -66.195488 where: bonds (distance) C4'-P energy: -8.254 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -258.915048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.915048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.915048 (E_RNA) where: Base-Base interactions energy: -196.728 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.006 local terms energy: -62.180756 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -10.452 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -266.450000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.450000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.450000 (E_RNA) where: Base-Base interactions energy: -188.962 where: short stacking energy: -78.987 Base-Backbone interact. energy: -0.095 local terms energy: -77.392692 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -250.260330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.260330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.260330 (E_RNA) where: Base-Base interactions energy: -191.763 where: short stacking energy: -77.086 Base-Backbone interact. energy: -0.001 local terms energy: -63.142053 where: bonds (distance) C4'-P energy: -5.418 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -95.213906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.213906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.213906 (E_RNA) where: Base-Base interactions energy: -56.715 where: short stacking energy: -21.673 Base-Backbone interact. energy: -0.644 local terms energy: -37.855556 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: 4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -281.756590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.756590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.756590 (E_RNA) where: Base-Base interactions energy: -203.320 where: short stacking energy: -82.208 Base-Backbone interact. energy: -0.000 local terms energy: -78.436068 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -279.124613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.124613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.124613 (E_RNA) where: Base-Base interactions energy: -195.215 where: short stacking energy: -81.245 Base-Backbone interact. energy: -0.000 local terms energy: -83.908936 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -22.236 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: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -274.418081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.418081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.418081 (E_RNA) where: Base-Base interactions energy: -197.367 where: short stacking energy: -81.184 Base-Backbone interact. energy: -0.000 local terms energy: -77.278709 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -269.355143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.355143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.355143 (E_RNA) where: Base-Base interactions energy: -195.321 where: short stacking energy: -80.486 Base-Backbone interact. energy: -0.001 local terms energy: -75.892181 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -264.216717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.216717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.216717 (E_RNA) where: Base-Base interactions energy: -191.477 where: short stacking energy: -74.763 Base-Backbone interact. energy: -0.164 local terms energy: -75.494957 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.919 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -266.318628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.318628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.318628 (E_RNA) where: Base-Base interactions energy: -190.691 where: short stacking energy: -76.660 Base-Backbone interact. energy: -0.609 local terms energy: -75.018445 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -263.229380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.229380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.229380 (E_RNA) where: Base-Base interactions energy: -192.775 where: short stacking energy: -79.143 Base-Backbone interact. energy: -0.000 local terms energy: -70.905447 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -11.149 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -261.152098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.152098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.152098 (E_RNA) where: Base-Base interactions energy: -189.362 where: short stacking energy: -76.627 Base-Backbone interact. energy: -0.000 local terms energy: -71.854833 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -250.483752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.483752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.483752 (E_RNA) where: Base-Base interactions energy: -182.365 where: short stacking energy: -73.881 Base-Backbone interact. energy: -0.000 local terms energy: -68.119068 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -75.871875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.871875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.871875 (E_RNA) where: Base-Base interactions energy: -26.867 where: short stacking energy: -15.727 Base-Backbone interact. energy: -0.477 local terms energy: -48.527991 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -278.729937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.729937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.729937 (E_RNA) where: Base-Base interactions energy: -201.970 where: short stacking energy: -82.996 Base-Backbone interact. energy: -0.000 local terms energy: -77.008992 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -275.576826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.576826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.576826 (E_RNA) where: Base-Base interactions energy: -195.666 where: short stacking energy: -78.023 Base-Backbone interact. energy: -0.074 local terms energy: -79.836618 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -280.057163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.057163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.057163 (E_RNA) where: Base-Base interactions energy: -204.270 where: short stacking energy: -83.365 Base-Backbone interact. energy: -0.000 local terms energy: -76.277637 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -266.090141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.090141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.090141 (E_RNA) where: Base-Base interactions energy: -192.868 where: short stacking energy: -78.423 Base-Backbone interact. energy: -0.013 local terms energy: -73.778819 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -271.264509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.264509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.264509 (E_RNA) where: Base-Base interactions energy: -194.676 where: short stacking energy: -80.112 Base-Backbone interact. energy: -0.000 local terms energy: -76.594108 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -269.204855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.204855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.204855 (E_RNA) where: Base-Base interactions energy: -192.854 where: short stacking energy: -77.777 Base-Backbone interact. energy: -0.001 local terms energy: -76.350551 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -264.410968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.410968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.410968 (E_RNA) where: Base-Base interactions energy: -189.714 where: short stacking energy: -76.239 Base-Backbone interact. energy: -0.399 local terms energy: -74.298840 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -261.079082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.079082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.079082 (E_RNA) where: Base-Base interactions energy: -184.691 where: short stacking energy: -75.696 Base-Backbone interact. energy: -0.000 local terms energy: -76.395367 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -253.903609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.903609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.903609 (E_RNA) where: Base-Base interactions energy: -186.631 where: short stacking energy: -75.864 Base-Backbone interact. energy: -0.000 local terms energy: -67.272399 where: bonds (distance) C4'-P energy: -9.406 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -83.553754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.553754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.553754 (E_RNA) where: Base-Base interactions energy: -43.453 where: short stacking energy: -24.506 Base-Backbone interact. energy: -0.229 local terms energy: -42.050019 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -282.597278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.597278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.597278 (E_RNA) where: Base-Base interactions energy: -200.359 where: short stacking energy: -82.301 Base-Backbone interact. energy: -0.000 local terms energy: -82.738546 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -12.931 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: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -276.797306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.797306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.797306 (E_RNA) where: Base-Base interactions energy: -193.669 where: short stacking energy: -80.580 Base-Backbone interact. energy: -0.001 local terms energy: -83.127580 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -270.392908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.392908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.392908 (E_RNA) where: Base-Base interactions energy: -201.399 where: short stacking energy: -85.568 Base-Backbone interact. energy: -0.012 local terms energy: -68.981368 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -271.493408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.493408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.493408 (E_RNA) where: Base-Base interactions energy: -191.406 where: short stacking energy: -78.081 Base-Backbone interact. energy: -0.591 local terms energy: -79.496895 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -269.866592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.866592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.866592 (E_RNA) where: Base-Base interactions energy: -198.539 where: short stacking energy: -79.615 Base-Backbone interact. energy: -0.001 local terms energy: -72.124707 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -265.783607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.783607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.783607 (E_RNA) where: Base-Base interactions energy: -194.795 where: short stacking energy: -78.428 Base-Backbone interact. energy: -0.002 local terms energy: -72.858088 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -271.005871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.005871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.005871 (E_RNA) where: Base-Base interactions energy: -196.187 where: short stacking energy: -78.080 Base-Backbone interact. energy: -0.001 local terms energy: -74.818712 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -261.666870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.666870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.666870 (E_RNA) where: Base-Base interactions energy: -193.620 where: short stacking energy: -74.559 Base-Backbone interact. energy: -0.000 local terms energy: -70.793589 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -7.399 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: 2.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -216.599362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.599362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.599362 (E_RNA) where: Base-Base interactions energy: -148.880 where: short stacking energy: -65.008 Base-Backbone interact. energy: -0.012 local terms energy: -67.707090 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -18.159 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: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -82.879124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.879124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.879124 (E_RNA) where: Base-Base interactions energy: -38.504 where: short stacking energy: -30.058 Base-Backbone interact. energy: -0.283 local terms energy: -44.303174 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -1.706 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -279.748873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.748873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.748873 (E_RNA) where: Base-Base interactions energy: -197.860 where: short stacking energy: -78.546 Base-Backbone interact. energy: -0.657 local terms energy: -81.231710 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -23.186 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -277.518365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.518365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.518365 (E_RNA) where: Base-Base interactions energy: -199.949 where: short stacking energy: -79.326 Base-Backbone interact. energy: -0.156 local terms energy: -77.413581 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -272.812518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.812518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.812518 (E_RNA) where: Base-Base interactions energy: -202.839 where: short stacking energy: -81.695 Base-Backbone interact. energy: -0.041 local terms energy: -69.932302 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -272.882973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.882973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.882973 (E_RNA) where: Base-Base interactions energy: -198.044 where: short stacking energy: -79.524 Base-Backbone interact. energy: -0.000 local terms energy: -74.838436 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -269.518957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.518957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.518957 (E_RNA) where: Base-Base interactions energy: -197.896 where: short stacking energy: -81.037 Base-Backbone interact. energy: -0.009 local terms energy: -71.613808 where: bonds (distance) C4'-P energy: -7.982 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -270.090790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.090790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.090790 (E_RNA) where: Base-Base interactions energy: -193.361 where: short stacking energy: -83.860 Base-Backbone interact. energy: -0.066 local terms energy: -77.743838 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -21.962 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -260.000287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.000287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.000287 (E_RNA) where: Base-Base interactions energy: -187.138 where: short stacking energy: -72.940 Base-Backbone interact. energy: -0.211 local terms energy: -72.713179 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -261.672473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.672473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.672473 (E_RNA) where: Base-Base interactions energy: -191.907 where: short stacking energy: -75.618 Base-Backbone interact. energy: -0.238 local terms energy: -70.617781 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -18.598 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -212.608221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.608221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.608221 (E_RNA) where: Base-Base interactions energy: -154.997 where: short stacking energy: -51.665 Base-Backbone interact. energy: -0.173 local terms energy: -57.437804 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -9.509 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: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -76.560840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.560840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.560840 (E_RNA) where: Base-Base interactions energy: -38.599 where: short stacking energy: -18.837 Base-Backbone interact. energy: 0.288 local terms energy: -40.097881 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: 1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -284.193534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.193534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.193534 (E_RNA) where: Base-Base interactions energy: -205.591 where: short stacking energy: -85.487 Base-Backbone interact. energy: -0.000 local terms energy: -78.602532 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -22.466 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -277.295566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.295566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.295566 (E_RNA) where: Base-Base interactions energy: -200.550 where: short stacking energy: -76.853 Base-Backbone interact. energy: -0.280 local terms energy: -76.465718 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -19.807 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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -280.171432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.171432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.171432 (E_RNA) where: Base-Base interactions energy: -205.105 where: short stacking energy: -81.651 Base-Backbone interact. energy: -0.000 local terms energy: -75.065752 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -269.676055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.676055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.676055 (E_RNA) where: Base-Base interactions energy: -189.295 where: short stacking energy: -77.229 Base-Backbone interact. energy: -0.020 local terms energy: -80.361050 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -278.790081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.790081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.790081 (E_RNA) where: Base-Base interactions energy: -194.920 where: short stacking energy: -76.765 Base-Backbone interact. energy: -0.001 local terms energy: -83.868800 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -22.963 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: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -269.247386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.247386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.247386 (E_RNA) where: Base-Base interactions energy: -197.169 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.000 local terms energy: -72.078091 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -269.071530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.071530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.071530 (E_RNA) where: Base-Base interactions energy: -196.234 where: short stacking energy: -82.011 Base-Backbone interact. energy: -0.240 local terms energy: -72.750518 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -266.278772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.278772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.278772 (E_RNA) where: Base-Base interactions energy: -200.316 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.000 local terms energy: -66.536878 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -251.300204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.300204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.300204 (E_RNA) where: Base-Base interactions energy: -190.739 where: short stacking energy: -67.624 Base-Backbone interact. energy: -0.074 local terms energy: -60.951131 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -13.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -70.544375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.544375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.544375 (E_RNA) where: Base-Base interactions energy: -31.706 where: short stacking energy: -26.126 Base-Backbone interact. energy: -0.077 local terms energy: -38.761237 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -7.424 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -285.321218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.321218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.321218 (E_RNA) where: Base-Base interactions energy: -207.147 where: short stacking energy: -84.755 Base-Backbone interact. energy: -0.001 local terms energy: -78.173094 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -21.008 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: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -280.244901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.244901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.244901 (E_RNA) where: Base-Base interactions energy: -199.205 where: short stacking energy: -81.086 Base-Backbone interact. energy: -0.000 local terms energy: -81.930168 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -278.059114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.059114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.059114 (E_RNA) where: Base-Base interactions energy: -203.805 where: short stacking energy: -85.771 Base-Backbone interact. energy: -0.000 local terms energy: -74.458891 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -276.092907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.092907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.092907 (E_RNA) where: Base-Base interactions energy: -197.574 where: short stacking energy: -80.132 Base-Backbone interact. energy: -0.631 local terms energy: -78.190662 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -267.043973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.043973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.043973 (E_RNA) where: Base-Base interactions energy: -193.207 where: short stacking energy: -79.640 Base-Backbone interact. energy: -0.002 local terms energy: -73.834602 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -261.928257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.928257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.928257 (E_RNA) where: Base-Base interactions energy: -184.288 where: short stacking energy: -77.767 Base-Backbone interact. energy: -0.238 local terms energy: -77.402509 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -265.098279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.098279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.098279 (E_RNA) where: Base-Base interactions energy: -196.573 where: short stacking energy: -81.036 Base-Backbone interact. energy: -0.001 local terms energy: -69.763863 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -22.650 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: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -248.231591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.231591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.231591 (E_RNA) where: Base-Base interactions energy: -192.078 where: short stacking energy: -62.298 Base-Backbone interact. energy: -0.045 local terms energy: -56.274596 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -3.678 tors. eta vs tors. theta energy: -16.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -257.710646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.710646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.710646 (E_RNA) where: Base-Base interactions energy: -186.672 where: short stacking energy: -77.027 Base-Backbone interact. energy: -0.001 local terms energy: -71.560908 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -81.046625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.046625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.046625 (E_RNA) where: Base-Base interactions energy: -36.428 where: short stacking energy: -13.707 Base-Backbone interact. energy: -0.443 local terms energy: -44.175940 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: 2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -278.547252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.547252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.547252 (E_RNA) where: Base-Base interactions energy: -196.314 where: short stacking energy: -75.722 Base-Backbone interact. energy: -0.608 local terms energy: -81.915225 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -11.498 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: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -276.080862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.080862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.080862 (E_RNA) where: Base-Base interactions energy: -203.438 where: short stacking energy: -81.206 Base-Backbone interact. energy: -0.000 local terms energy: -72.642959 where: bonds (distance) C4'-P energy: -6.652 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -21.532 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -277.210891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.210891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.210891 (E_RNA) where: Base-Base interactions energy: -205.476 where: short stacking energy: -83.957 Base-Backbone interact. energy: -0.002 local terms energy: -72.169983 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -280.902351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.902351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.902351 (E_RNA) where: Base-Base interactions energy: -205.756 where: short stacking energy: -81.765 Base-Backbone interact. energy: -0.159 local terms energy: -75.205065 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -271.240000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.240000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.240000 (E_RNA) where: Base-Base interactions energy: -194.996 where: short stacking energy: -80.446 Base-Backbone interact. energy: -0.000 local terms energy: -76.243616 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -265.934680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.934680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.934680 (E_RNA) where: Base-Base interactions energy: -195.674 where: short stacking energy: -78.375 Base-Backbone interact. energy: -0.000 local terms energy: -70.580532 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -260.935706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.935706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.935706 (E_RNA) where: Base-Base interactions energy: -187.630 where: short stacking energy: -73.008 Base-Backbone interact. energy: -0.042 local terms energy: -73.264215 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -258.140113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.140113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.140113 (E_RNA) where: Base-Base interactions energy: -192.328 where: short stacking energy: -80.917 Base-Backbone interact. energy: -0.289 local terms energy: -66.538743 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -9.856 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -265.341306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.341306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.341306 (E_RNA) where: Base-Base interactions energy: -192.412 where: short stacking energy: -77.242 Base-Backbone interact. energy: -0.000 local terms energy: -72.944203 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -77.508143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.508143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.508143 (E_RNA) where: Base-Base interactions energy: -42.948 where: short stacking energy: -17.741 Base-Backbone interact. energy: -0.465 local terms energy: -34.526576 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -2.260 tors. eta vs tors. theta energy: 5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -284.017354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.017354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.017354 (E_RNA) where: Base-Base interactions energy: -206.905 where: short stacking energy: -83.615 Base-Backbone interact. energy: -0.000 local terms energy: -77.602734 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -283.844130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.844130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.844130 (E_RNA) where: Base-Base interactions energy: -203.639 where: short stacking energy: -84.027 Base-Backbone interact. energy: -0.041 local terms energy: -80.163727 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -273.264815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.264815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.264815 (E_RNA) where: Base-Base interactions energy: -194.611 where: short stacking energy: -82.242 Base-Backbone interact. energy: -0.002 local terms energy: -78.651258 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -270.371454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.371454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.371454 (E_RNA) where: Base-Base interactions energy: -191.256 where: short stacking energy: -76.077 Base-Backbone interact. energy: -0.000 local terms energy: -79.115607 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -273.064463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.064463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.064463 (E_RNA) where: Base-Base interactions energy: -198.470 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.000 local terms energy: -74.594420 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -257.654808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.654808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.654808 (E_RNA) where: Base-Base interactions energy: -185.638 where: short stacking energy: -75.328 Base-Backbone interact. energy: -0.001 local terms energy: -72.054290 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -267.650782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.650782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.650782 (E_RNA) where: Base-Base interactions energy: -191.261 where: short stacking energy: -77.039 Base-Backbone interact. energy: -0.000 local terms energy: -76.388926 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -21.565 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: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -258.740473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.740473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.740473 (E_RNA) where: Base-Base interactions energy: -191.352 where: short stacking energy: -74.714 Base-Backbone interact. energy: -0.000 local terms energy: -67.423045 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -262.136323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.136323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.136323 (E_RNA) where: Base-Base interactions energy: -198.063 where: short stacking energy: -79.575 Base-Backbone interact. energy: -0.000 local terms energy: -64.073038 where: bonds (distance) C4'-P energy: -10.730 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -65.507391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.507391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.507391 (E_RNA) where: Base-Base interactions energy: -30.548 where: short stacking energy: -20.278 Base-Backbone interact. energy: 0.572 local terms energy: -35.853382 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -1.787 tors. eta vs tors. theta energy: 5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -285.409039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.409039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.409039 (E_RNA) where: Base-Base interactions energy: -198.483 where: short stacking energy: -81.756 Base-Backbone interact. energy: -0.001 local terms energy: -86.925179 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -277.012829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.012829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.012829 (E_RNA) where: Base-Base interactions energy: -197.425 where: short stacking energy: -79.391 Base-Backbone interact. energy: -0.008 local terms energy: -80.193291 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -278.454609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.454609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.454609 (E_RNA) where: Base-Base interactions energy: -198.543 where: short stacking energy: -82.364 Base-Backbone interact. energy: -0.002 local terms energy: -80.123251 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -270.691659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.691659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.691659 (E_RNA) where: Base-Base interactions energy: -199.938 where: short stacking energy: -81.817 Base-Backbone interact. energy: -0.001 local terms energy: -70.871714 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -273.595267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.595267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.595267 (E_RNA) where: Base-Base interactions energy: -195.427 where: short stacking energy: -78.004 Base-Backbone interact. energy: -0.000 local terms energy: -78.205415 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -266.809881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.809881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.809881 (E_RNA) where: Base-Base interactions energy: -195.810 where: short stacking energy: -81.720 Base-Backbone interact. energy: -0.122 local terms energy: -70.877837 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -264.447469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.447469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.447469 (E_RNA) where: Base-Base interactions energy: -192.392 where: short stacking energy: -75.413 Base-Backbone interact. energy: -0.000 local terms energy: -72.055517 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -22.330 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: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -259.496436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.496436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.496436 (E_RNA) where: Base-Base interactions energy: -186.295 where: short stacking energy: -75.306 Base-Backbone interact. energy: -0.576 local terms energy: -72.624747 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -20.283 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -258.453104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.453104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.453104 (E_RNA) where: Base-Base interactions energy: -179.129 where: short stacking energy: -78.248 Base-Backbone interact. energy: -0.241 local terms energy: -79.799161 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -12.899 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: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -90.615503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.615503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.615503 (E_RNA) where: Base-Base interactions energy: -39.493 where: short stacking energy: -18.754 Base-Backbone interact. energy: 0.832 local terms energy: -51.954482 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -285.608938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.608938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.608938 (E_RNA) where: Base-Base interactions energy: -205.910 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.000 local terms energy: -79.698524 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -22.555 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: 155 Temperature: 0.950000 Total energy: -274.208064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.208064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.208064 (E_RNA) where: Base-Base interactions energy: -198.007 where: short stacking energy: -79.362 Base-Backbone interact. energy: -0.001 local terms energy: -76.869184 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -269.719135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.719135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.719135 (E_RNA) where: Base-Base interactions energy: -189.412 where: short stacking energy: -75.748 Base-Backbone interact. energy: -0.000 local terms energy: -80.307102 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -276.818044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.818044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.818044 (E_RNA) where: Base-Base interactions energy: -200.797 where: short stacking energy: -80.938 Base-Backbone interact. energy: -0.156 local terms energy: -75.864592 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -262.268934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.268934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.268934 (E_RNA) where: Base-Base interactions energy: -193.307 where: short stacking energy: -75.590 Base-Backbone interact. energy: -0.000 local terms energy: -68.961762 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -265.040655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.040655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.040655 (E_RNA) where: Base-Base interactions energy: -198.836 where: short stacking energy: -77.917 Base-Backbone interact. energy: -0.279 local terms energy: -69.720753 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.796 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -263.222117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.222117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.222117 (E_RNA) where: Base-Base interactions energy: -194.356 where: short stacking energy: -77.968 Base-Backbone interact. energy: -0.011 local terms energy: -68.855259 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -245.154321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.154321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.154321 (E_RNA) where: Base-Base interactions energy: -182.332 where: short stacking energy: -74.046 Base-Backbone interact. energy: -0.000 local terms energy: -62.822204 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -257.479966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.479966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.479966 (E_RNA) where: Base-Base interactions energy: -187.879 where: short stacking energy: -76.536 Base-Backbone interact. energy: -0.122 local terms energy: -69.995484 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -84.758373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.758373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.758373 (E_RNA) where: Base-Base interactions energy: -36.862 where: short stacking energy: -35.649 Base-Backbone interact. energy: -0.167 local terms energy: -47.729558 where: bonds (distance) C4'-P energy: -6.979 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -5.778 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -280.173143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.173143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.173143 (E_RNA) where: Base-Base interactions energy: -204.528 where: short stacking energy: -84.868 Base-Backbone interact. energy: -0.873 local terms energy: -74.772111 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -281.990291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.990291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.990291 (E_RNA) where: Base-Base interactions energy: -200.666 where: short stacking energy: -81.002 Base-Backbone interact. energy: -0.000 local terms energy: -81.324074 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.524 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -273.051233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.051233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.051233 (E_RNA) where: Base-Base interactions energy: -201.149 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.000 local terms energy: -72.085652 where: bonds (distance) C4'-P energy: -9.314 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -268.018909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.018909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.018909 (E_RNA) where: Base-Base interactions energy: -196.855 where: short stacking energy: -81.754 Base-Backbone interact. energy: -0.001 local terms energy: -71.189613 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -9.383 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: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -271.316347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.316347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.316347 (E_RNA) where: Base-Base interactions energy: -196.377 where: short stacking energy: -79.472 Base-Backbone interact. energy: -0.239 local terms energy: -74.768539 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -261.312893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.312893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.312893 (E_RNA) where: Base-Base interactions energy: -195.727 where: short stacking energy: -77.413 Base-Backbone interact. energy: -0.001 local terms energy: -65.584247 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -265.060282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.060282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.060282 (E_RNA) where: Base-Base interactions energy: -191.523 where: short stacking energy: -77.416 Base-Backbone interact. energy: -0.000 local terms energy: -73.536838 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -259.671438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.671438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.671438 (E_RNA) where: Base-Base interactions energy: -187.952 where: short stacking energy: -75.358 Base-Backbone interact. energy: -0.000 local terms energy: -72.094154 where: bonds (distance) C4'-P energy: -9.971 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -10.263 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: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -246.162600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.162600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.162600 (E_RNA) where: Base-Base interactions energy: -178.678 where: short stacking energy: -71.454 Base-Backbone interact. energy: -0.040 local terms energy: -67.444102 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -77.286410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.286410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.286410 (E_RNA) where: Base-Base interactions energy: -32.521 where: short stacking energy: -17.401 Base-Backbone interact. energy: -0.334 local terms energy: -44.899321 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -6.464 flat angles P-C4'-P energy: -1.897 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -283.461533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.461533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.461533 (E_RNA) where: Base-Base interactions energy: -199.901 where: short stacking energy: -81.156 Base-Backbone interact. energy: -0.041 local terms energy: -83.518851 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -22.642 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: 157 Temperature: 0.950000 Total energy: -274.408352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.408352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.408352 (E_RNA) where: Base-Base interactions energy: -193.255 where: short stacking energy: -77.798 Base-Backbone interact. energy: -0.000 local terms energy: -81.152760 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -270.096597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.096597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.096597 (E_RNA) where: Base-Base interactions energy: -193.784 where: short stacking energy: -81.485 Base-Backbone interact. energy: -0.001 local terms energy: -76.311639 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -276.509800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.509800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.509800 (E_RNA) where: Base-Base interactions energy: -198.409 where: short stacking energy: -83.132 Base-Backbone interact. energy: -0.289 local terms energy: -77.811251 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -268.258754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.258754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.258754 (E_RNA) where: Base-Base interactions energy: -196.134 where: short stacking energy: -80.736 Base-Backbone interact. energy: -0.000 local terms energy: -72.124963 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -9.988 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: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -267.435569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.435569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.435569 (E_RNA) where: Base-Base interactions energy: -195.595 where: short stacking energy: -79.473 Base-Backbone interact. energy: -0.741 local terms energy: -71.099334 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -255.910977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.910977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.910977 (E_RNA) where: Base-Base interactions energy: -183.299 where: short stacking energy: -74.435 Base-Backbone interact. energy: -0.002 local terms energy: -72.609917 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -258.575825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.575825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.575825 (E_RNA) where: Base-Base interactions energy: -193.788 where: short stacking energy: -79.325 Base-Backbone interact. energy: -0.007 local terms energy: -65.055847 where: bonds (distance) C4'-P energy: -8.477 bonds (distance) P-C4' energy: -10.809 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -160.876021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.876021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.876021 (E_RNA) where: Base-Base interactions energy: -106.397 where: short stacking energy: -40.700 Base-Backbone interact. energy: -0.141 local terms energy: -54.337967 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -133.503654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.503654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.503654 (E_RNA) where: Base-Base interactions energy: -90.031 where: short stacking energy: -41.815 Base-Backbone interact. energy: -0.092 local terms energy: -43.469641 where: bonds (distance) C4'-P energy: -7.976 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -282.897706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.897706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.897706 (E_RNA) where: Base-Base interactions energy: -201.969 where: short stacking energy: -79.476 Base-Backbone interact. energy: -0.156 local terms energy: -81.240857 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -281.715394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.715394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.715394 (E_RNA) where: Base-Base interactions energy: -196.161 where: short stacking energy: -78.366 Base-Backbone interact. energy: -0.000 local terms energy: -85.553997 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -21.663 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: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -275.342860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.342860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.342860 (E_RNA) where: Base-Base interactions energy: -201.484 where: short stacking energy: -85.321 Base-Backbone interact. energy: -0.000 local terms energy: -74.077633 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -269.151369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.151369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.151369 (E_RNA) where: Base-Base interactions energy: -192.905 where: short stacking energy: -76.204 Base-Backbone interact. energy: -0.000 local terms energy: -76.245954 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -271.177112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.177112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.177112 (E_RNA) where: Base-Base interactions energy: -196.154 where: short stacking energy: -80.091 Base-Backbone interact. energy: -0.000 local terms energy: -75.022809 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -267.432226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.432226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.432226 (E_RNA) where: Base-Base interactions energy: -190.595 where: short stacking energy: -79.658 Base-Backbone interact. energy: -0.239 local terms energy: -76.931488 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -266.037895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.037895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.037895 (E_RNA) where: Base-Base interactions energy: -190.074 where: short stacking energy: -81.252 Base-Backbone interact. energy: -0.001 local terms energy: -75.963507 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -257.847451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.847451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.847451 (E_RNA) where: Base-Base interactions energy: -185.950 where: short stacking energy: -75.796 Base-Backbone interact. energy: -0.044 local terms energy: -71.852875 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -10.200 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: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -156.639887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.639887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.639887 (E_RNA) where: Base-Base interactions energy: -104.130 where: short stacking energy: -39.975 Base-Backbone interact. energy: -0.296 local terms energy: -52.213468 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -149.413331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.413331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.413331 (E_RNA) where: Base-Base interactions energy: -108.335 where: short stacking energy: -43.585 Base-Backbone interact. energy: -0.273 local terms energy: -40.805142 where: bonds (distance) C4'-P energy: -9.910 bonds (distance) P-C4' energy: -6.244 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -0.414 tors. eta vs tors. theta energy: -10.566 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: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -282.090101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.090101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.090101 (E_RNA) where: Base-Base interactions energy: -203.465 where: short stacking energy: -82.603 Base-Backbone interact. energy: -0.630 local terms energy: -78.554493 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -280.265042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.265042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.265042 (E_RNA) where: Base-Base interactions energy: -201.413 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.289 local terms energy: -78.562630 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -276.845056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.845056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.845056 (E_RNA) where: Base-Base interactions energy: -203.995 where: short stacking energy: -80.601 Base-Backbone interact. energy: -0.000 local terms energy: -73.000786 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -271.966231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.966231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.966231 (E_RNA) where: Base-Base interactions energy: -193.533 where: short stacking energy: -81.726 Base-Backbone interact. energy: -0.413 local terms energy: -78.020503 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -22.317 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: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -269.605872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.605872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.605872 (E_RNA) where: Base-Base interactions energy: -195.885 where: short stacking energy: -76.631 Base-Backbone interact. energy: -0.000 local terms energy: -75.218258 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -269.657432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.657432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.657432 (E_RNA) where: Base-Base interactions energy: -196.983 where: short stacking energy: -81.396 Base-Backbone interact. energy: -0.367 local terms energy: -72.307430 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -21.427 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -267.105561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.105561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.105561 (E_RNA) where: Base-Base interactions energy: -193.584 where: short stacking energy: -78.703 Base-Backbone interact. energy: -0.279 local terms energy: -73.797216 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -266.669378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.669378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.669378 (E_RNA) where: Base-Base interactions energy: -192.863 where: short stacking energy: -78.098 Base-Backbone interact. energy: -0.044 local terms energy: -73.761541 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -148.781298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.781298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.781298 (E_RNA) where: Base-Base interactions energy: -93.754 where: short stacking energy: -35.758 Base-Backbone interact. energy: -0.053 local terms energy: -54.974463 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -148.619926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.619926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.619926 (E_RNA) where: Base-Base interactions energy: -94.944 where: short stacking energy: -32.295 Base-Backbone interact. energy: -1.528 local terms energy: -52.147848 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -10.206 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -279.398698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.398698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.398698 (E_RNA) where: Base-Base interactions energy: -199.556 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.001 local terms energy: -80.478052 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -277.634449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.634449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.634449 (E_RNA) where: Base-Base interactions energy: -196.398 where: short stacking energy: -79.406 Base-Backbone interact. energy: -0.122 local terms energy: -81.114437 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -281.178378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.178378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.178378 (E_RNA) where: Base-Base interactions energy: -201.254 where: short stacking energy: -80.885 Base-Backbone interact. energy: -0.002 local terms energy: -79.923195 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -277.444106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.444106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.444106 (E_RNA) where: Base-Base interactions energy: -198.011 where: short stacking energy: -79.312 Base-Backbone interact. energy: -0.238 local terms energy: -79.194284 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -21.867 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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -267.107020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.107020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.107020 (E_RNA) where: Base-Base interactions energy: -193.456 where: short stacking energy: -79.799 Base-Backbone interact. energy: -0.000 local terms energy: -74.656625 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -265.524305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.524305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.524305 (E_RNA) where: Base-Base interactions energy: -193.960 where: short stacking energy: -81.652 Base-Backbone interact. energy: -0.000 local terms energy: -73.475615 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -9.297 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -13.116 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: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -260.131614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.131614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.131614 (E_RNA) where: Base-Base interactions energy: -186.843 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.216 local terms energy: -73.794002 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -266.939397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.939397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.939397 (E_RNA) where: Base-Base interactions energy: -193.594 where: short stacking energy: -77.601 Base-Backbone interact. energy: -0.211 local terms energy: -73.134416 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -22.757 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -164.120172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.120172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.120172 (E_RNA) where: Base-Base interactions energy: -101.293 where: short stacking energy: -48.150 Base-Backbone interact. energy: 0.931 local terms energy: -63.758682 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -11.282 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: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -145.459505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.459505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.459505 (E_RNA) where: Base-Base interactions energy: -81.336 where: short stacking energy: -37.889 Base-Backbone interact. energy: 0.608 local terms energy: -65.639975 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -10.083 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -282.085619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.085619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.085619 (E_RNA) where: Base-Base interactions energy: -204.851 where: short stacking energy: -83.471 Base-Backbone interact. energy: -0.000 local terms energy: -77.234722 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -274.679339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.679339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.679339 (E_RNA) where: Base-Base interactions energy: -195.144 where: short stacking energy: -84.109 Base-Backbone interact. energy: -0.126 local terms energy: -79.740540 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -272.642978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.642978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.642978 (E_RNA) where: Base-Base interactions energy: -200.499 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.001 local terms energy: -72.142753 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -12.245 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: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -277.687237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.687237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.687237 (E_RNA) where: Base-Base interactions energy: -197.934 where: short stacking energy: -81.249 Base-Backbone interact. energy: -0.000 local terms energy: -80.235889 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -267.845730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.845730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.845730 (E_RNA) where: Base-Base interactions energy: -196.532 where: short stacking energy: -80.294 Base-Backbone interact. energy: -0.547 local terms energy: -73.844907 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -272.719581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.719581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.719581 (E_RNA) where: Base-Base interactions energy: -201.916 where: short stacking energy: -82.328 Base-Backbone interact. energy: -0.156 local terms energy: -70.647719 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -10.090 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -265.760185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.760185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.760185 (E_RNA) where: Base-Base interactions energy: -193.315 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.002 local terms energy: -72.443603 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -268.376699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.376699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.376699 (E_RNA) where: Base-Base interactions energy: -195.683 where: short stacking energy: -80.555 Base-Backbone interact. energy: -0.010 local terms energy: -72.683294 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -21.350 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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -159.901328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.901328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.901328 (E_RNA) where: Base-Base interactions energy: -101.977 where: short stacking energy: -40.845 Base-Backbone interact. energy: -0.658 local terms energy: -59.217525 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -82.931688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.931688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.931688 (E_RNA) where: Base-Base interactions energy: -43.398 where: short stacking energy: -7.951 Base-Backbone interact. energy: -0.710 local terms energy: -39.423396 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: 4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -283.074390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.074390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.074390 (E_RNA) where: Base-Base interactions energy: -204.307 where: short stacking energy: -84.831 Base-Backbone interact. energy: -0.000 local terms energy: -78.767586 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -281.734209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.734209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.734209 (E_RNA) where: Base-Base interactions energy: -200.770 where: short stacking energy: -82.848 Base-Backbone interact. energy: -0.156 local terms energy: -80.808196 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -280.343477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.343477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.343477 (E_RNA) where: Base-Base interactions energy: -201.512 where: short stacking energy: -82.636 Base-Backbone interact. energy: -0.003 local terms energy: -78.828493 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -277.800089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.800089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.800089 (E_RNA) where: Base-Base interactions energy: -197.440 where: short stacking energy: -81.467 Base-Backbone interact. energy: -0.000 local terms energy: -80.359980 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -22.418 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: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -268.470766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.470766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.470766 (E_RNA) where: Base-Base interactions energy: -192.645 where: short stacking energy: -76.575 Base-Backbone interact. energy: -0.278 local terms energy: -77.476069 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -266.305614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.305614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.305614 (E_RNA) where: Base-Base interactions energy: -198.377 where: short stacking energy: -79.920 Base-Backbone interact. energy: -0.238 local terms energy: -67.690772 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -261.684763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.684763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.684763 (E_RNA) where: Base-Base interactions energy: -185.073 where: short stacking energy: -75.183 Base-Backbone interact. energy: -0.000 local terms energy: -76.611851 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -260.137525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.137525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.137525 (E_RNA) where: Base-Base interactions energy: -187.810 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.000 local terms energy: -72.327038 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -180.989377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.989377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.989377 (E_RNA) where: Base-Base interactions energy: -129.941 where: short stacking energy: -56.069 Base-Backbone interact. energy: -0.007 local terms energy: -51.041213 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -92.673886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.673886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.673886 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -24.985 Base-Backbone interact. energy: -0.168 local terms energy: -53.542262 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -279.376027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.376027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.376027 (E_RNA) where: Base-Base interactions energy: -199.954 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.000 local terms energy: -80.264996 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -280.036987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.036987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.036987 (E_RNA) where: Base-Base interactions energy: -204.572 where: short stacking energy: -84.069 Base-Backbone interact. energy: -0.609 local terms energy: -78.845239 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.989 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -275.370374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.370374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.370374 (E_RNA) where: Base-Base interactions energy: -197.493 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.002 local terms energy: -77.875174 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -266.091217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.091217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.091217 (E_RNA) where: Base-Base interactions energy: -193.668 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.006 local terms energy: -75.254640 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -274.843194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.843194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.843194 (E_RNA) where: Base-Base interactions energy: -195.044 where: short stacking energy: -77.380 Base-Backbone interact. energy: -0.791 local terms energy: -79.782842 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -268.804202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.804202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.804202 (E_RNA) where: Base-Base interactions energy: -188.309 where: short stacking energy: -77.692 Base-Backbone interact. energy: -0.001 local terms energy: -80.494432 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -21.254 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: 163 Temperature: 1.200000 Total energy: -265.604807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.604807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.604807 (E_RNA) where: Base-Base interactions energy: -189.504 where: short stacking energy: -76.054 Base-Backbone interact. energy: -0.001 local terms energy: -76.099363 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -22.111 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -255.451022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.451022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.451022 (E_RNA) where: Base-Base interactions energy: -177.068 where: short stacking energy: -73.658 Base-Backbone interact. energy: -0.001 local terms energy: -78.381707 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -21.677 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -140.878301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.878301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.878301 (E_RNA) where: Base-Base interactions energy: -90.892 where: short stacking energy: -36.714 Base-Backbone interact. energy: -0.228 local terms energy: -50.263846 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -71.603948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.603948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.603948 (E_RNA) where: Base-Base interactions energy: -24.865 where: short stacking energy: -22.007 Base-Backbone interact. energy: -0.371 local terms energy: -46.367192 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: 2.235 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: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -282.580544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.580544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.580544 (E_RNA) where: Base-Base interactions energy: -208.834 where: short stacking energy: -86.506 Base-Backbone interact. energy: -0.000 local terms energy: -77.064565 where: bonds (distance) C4'-P energy: -10.747 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -282.066824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.066824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.066824 (E_RNA) where: Base-Base interactions energy: -203.802 where: short stacking energy: -83.616 Base-Backbone interact. energy: -0.206 local terms energy: -78.058939 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -271.596895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.596895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.596895 (E_RNA) where: Base-Base interactions energy: -193.428 where: short stacking energy: -82.110 Base-Backbone interact. energy: -0.001 local terms energy: -78.728040 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -11.428 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: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -276.880759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.880759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.880759 (E_RNA) where: Base-Base interactions energy: -197.472 where: short stacking energy: -78.243 Base-Backbone interact. energy: -0.000 local terms energy: -81.519968 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -11.016 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: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -269.386938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.386938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.386938 (E_RNA) where: Base-Base interactions energy: -197.042 where: short stacking energy: -80.936 Base-Backbone interact. energy: -0.001 local terms energy: -72.344370 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -274.143663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.143663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.143663 (E_RNA) where: Base-Base interactions energy: -195.267 where: short stacking energy: -79.123 Base-Backbone interact. energy: -0.313 local terms energy: -79.730307 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -269.155568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.155568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.155568 (E_RNA) where: Base-Base interactions energy: -191.507 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.124 local terms energy: -77.524137 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -265.553057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.553057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.553057 (E_RNA) where: Base-Base interactions energy: -194.204 where: short stacking energy: -78.223 Base-Backbone interact. energy: -0.041 local terms energy: -71.308302 where: bonds (distance) C4'-P energy: -8.846 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -23.145 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -142.191218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.191218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.191218 (E_RNA) where: Base-Base interactions energy: -86.804 where: short stacking energy: -45.816 Base-Backbone interact. energy: 0.644 local terms energy: -56.030702 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -9.583 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -78.324531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.324531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.324531 (E_RNA) where: Base-Base interactions energy: -37.994 where: short stacking energy: -19.541 Base-Backbone interact. energy: -0.817 local terms energy: -40.052862 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -6.637 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: 4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -282.510897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.510897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.510897 (E_RNA) where: Base-Base interactions energy: -200.882 where: short stacking energy: -79.491 Base-Backbone interact. energy: -0.001 local terms energy: -82.497464 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -275.916897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.916897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.916897 (E_RNA) where: Base-Base interactions energy: -200.796 where: short stacking energy: -82.602 Base-Backbone interact. energy: -0.001 local terms energy: -75.897144 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -273.829265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.829265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.829265 (E_RNA) where: Base-Base interactions energy: -199.543 where: short stacking energy: -79.303 Base-Backbone interact. energy: -0.000 local terms energy: -74.477093 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -262.207120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.207120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.207120 (E_RNA) where: Base-Base interactions energy: -190.282 where: short stacking energy: -76.391 Base-Backbone interact. energy: -0.170 local terms energy: -71.755080 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -271.492724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.492724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.492724 (E_RNA) where: Base-Base interactions energy: -200.115 where: short stacking energy: -83.370 Base-Backbone interact. energy: -0.001 local terms energy: -72.495104 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -10.174 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -270.181957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.181957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.181957 (E_RNA) where: Base-Base interactions energy: -196.997 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.001 local terms energy: -73.198930 where: bonds (distance) C4'-P energy: -8.518 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -261.812431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.812431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.812431 (E_RNA) where: Base-Base interactions energy: -187.896 where: short stacking energy: -76.274 Base-Backbone interact. energy: -0.000 local terms energy: -73.916426 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -146.004356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.004356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.004356 (E_RNA) where: Base-Base interactions energy: -91.602 where: short stacking energy: -31.903 Base-Backbone interact. energy: -1.022 local terms energy: -53.380242 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -254.782396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.782396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.782396 (E_RNA) where: Base-Base interactions energy: -187.088 where: short stacking energy: -72.379 Base-Backbone interact. energy: -0.000 local terms energy: -67.693595 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -72.960011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.960011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.960011 (E_RNA) where: Base-Base interactions energy: -26.839 where: short stacking energy: -23.614 Base-Backbone interact. energy: -0.240 local terms energy: -45.881797 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -4.601 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -284.281104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.281104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.281104 (E_RNA) where: Base-Base interactions energy: -202.964 where: short stacking energy: -84.631 Base-Backbone interact. energy: -0.000 local terms energy: -81.375401 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -282.456720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.456720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.456720 (E_RNA) where: Base-Base interactions energy: -201.825 where: short stacking energy: -82.367 Base-Backbone interact. energy: -0.002 local terms energy: -81.066954 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -275.687110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.687110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.687110 (E_RNA) where: Base-Base interactions energy: -198.914 where: short stacking energy: -80.093 Base-Backbone interact. energy: -0.001 local terms energy: -76.785735 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -262.518300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.518300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.518300 (E_RNA) where: Base-Base interactions energy: -188.927 where: short stacking energy: -74.990 Base-Backbone interact. energy: -0.303 local terms energy: -73.287805 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -18.337 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: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -268.436562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.436562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.436562 (E_RNA) where: Base-Base interactions energy: -191.855 where: short stacking energy: -79.831 Base-Backbone interact. energy: -0.002 local terms energy: -77.051380 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -272.628055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.628055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.628055 (E_RNA) where: Base-Base interactions energy: -193.797 where: short stacking energy: -76.241 Base-Backbone interact. energy: -0.001 local terms energy: -78.964352 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -264.663286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.663286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.663286 (E_RNA) where: Base-Base interactions energy: -194.263 where: short stacking energy: -79.269 Base-Backbone interact. energy: -0.000 local terms energy: -72.816411 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -20.639 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: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -139.314380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.314380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.314380 (E_RNA) where: Base-Base interactions energy: -86.413 where: short stacking energy: -31.964 Base-Backbone interact. energy: 1.405 local terms energy: -54.306206 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -219.854758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.854758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.854758 (E_RNA) where: Base-Base interactions energy: -155.057 where: short stacking energy: -63.849 Base-Backbone interact. energy: -0.040 local terms energy: -64.758326 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -69.534333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.534333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.534333 (E_RNA) where: Base-Base interactions energy: -39.787 where: short stacking energy: -11.177 Base-Backbone interact. energy: -0.824 local terms energy: -28.923193 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: 0.310 tors. eta vs tors. theta energy: 2.088 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -289.992310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.992310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.992310 (E_RNA) where: Base-Base interactions energy: -206.547 where: short stacking energy: -81.898 Base-Backbone interact. energy: -0.000 local terms energy: -83.456046 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -277.437015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.437015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.437015 (E_RNA) where: Base-Base interactions energy: -201.170 where: short stacking energy: -83.230 Base-Backbone interact. energy: -0.238 local terms energy: -76.028772 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -22.596 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: 167 Temperature: 1.000000 Total energy: -275.111276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.111276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.111276 (E_RNA) where: Base-Base interactions energy: -194.121 where: short stacking energy: -81.188 Base-Backbone interact. energy: -0.002 local terms energy: -80.988462 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -272.992814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.992814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.992814 (E_RNA) where: Base-Base interactions energy: -198.929 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.412 local terms energy: -73.675411 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.883 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: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -273.032511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.032511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.032511 (E_RNA) where: Base-Base interactions energy: -195.868 where: short stacking energy: -81.627 Base-Backbone interact. energy: -0.044 local terms energy: -77.121266 where: bonds (distance) C4'-P energy: -10.068 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -266.173230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.173230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.173230 (E_RNA) where: Base-Base interactions energy: -194.980 where: short stacking energy: -80.364 Base-Backbone interact. energy: -0.000 local terms energy: -71.294496 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -267.235547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.235547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.235547 (E_RNA) where: Base-Base interactions energy: -190.274 where: short stacking energy: -76.414 Base-Backbone interact. energy: -0.000 local terms energy: -77.592075 where: bonds (distance) C4'-P energy: -9.410 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -261.258167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.258167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.258167 (E_RNA) where: Base-Base interactions energy: -186.217 where: short stacking energy: -73.524 Base-Backbone interact. energy: -0.486 local terms energy: -74.555803 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -19.479 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -140.293362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.293362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.293362 (E_RNA) where: Base-Base interactions energy: -79.257 where: short stacking energy: -35.378 Base-Backbone interact. energy: -0.486 local terms energy: -60.550459 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -79.233394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.233394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.233394 (E_RNA) where: Base-Base interactions energy: -42.734 where: short stacking energy: -23.781 Base-Backbone interact. energy: -0.231 local terms energy: -36.268157 where: bonds (distance) C4'-P energy: -8.055 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: 0.810 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -284.428420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.428420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.428420 (E_RNA) where: Base-Base interactions energy: -200.592 where: short stacking energy: -82.338 Base-Backbone interact. energy: -0.156 local terms energy: -83.885624 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -279.999919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.999919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.999919 (E_RNA) where: Base-Base interactions energy: -196.053 where: short stacking energy: -79.286 Base-Backbone interact. energy: -0.000 local terms energy: -84.151881 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -276.946632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.946632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.946632 (E_RNA) where: Base-Base interactions energy: -199.793 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.000 local terms energy: -77.574407 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -273.881023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.881023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.881023 (E_RNA) where: Base-Base interactions energy: -197.967 where: short stacking energy: -78.194 Base-Backbone interact. energy: -0.000 local terms energy: -76.757607 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -273.479453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.479453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.479453 (E_RNA) where: Base-Base interactions energy: -194.583 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.001 local terms energy: -78.931512 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -265.466408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.466408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.466408 (E_RNA) where: Base-Base interactions energy: -192.229 where: short stacking energy: -75.525 Base-Backbone interact. energy: -0.279 local terms energy: -72.958423 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -245.754181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.754181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.754181 (E_RNA) where: Base-Base interactions energy: -175.449 where: short stacking energy: -71.915 Base-Backbone interact. energy: -0.002 local terms energy: -70.302987 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -10.489 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -259.453506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.453506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.453506 (E_RNA) where: Base-Base interactions energy: -188.740 where: short stacking energy: -75.943 Base-Backbone interact. energy: -0.001 local terms energy: -70.713036 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -137.407419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.407419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.407419 (E_RNA) where: Base-Base interactions energy: -86.149 where: short stacking energy: -42.231 Base-Backbone interact. energy: -0.311 local terms energy: -51.617439 where: bonds (distance) C4'-P energy: -9.861 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -74.163727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.163727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.163727 (E_RNA) where: Base-Base interactions energy: -22.098 where: short stacking energy: -14.618 Base-Backbone interact. energy: 0.056 local terms energy: -52.121167 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -291.602041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.602041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.602041 (E_RNA) where: Base-Base interactions energy: -206.254 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.000 local terms energy: -85.593859 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -281.512504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.512504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.512504 (E_RNA) where: Base-Base interactions energy: -205.000 where: short stacking energy: -81.329 Base-Backbone interact. energy: -0.000 local terms energy: -76.512073 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -279.241796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.241796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.241796 (E_RNA) where: Base-Base interactions energy: -202.627 where: short stacking energy: -81.252 Base-Backbone interact. energy: -0.000 local terms energy: -77.110428 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -275.007206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.007206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.007206 (E_RNA) where: Base-Base interactions energy: -196.218 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.211 local terms energy: -78.578394 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -269.313759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.313759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.313759 (E_RNA) where: Base-Base interactions energy: -198.623 where: short stacking energy: -80.489 Base-Backbone interact. energy: -0.589 local terms energy: -70.561678 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -258.002797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.002797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.002797 (E_RNA) where: Base-Base interactions energy: -183.769 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.041 local terms energy: -74.192611 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -253.992849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.992849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.992849 (E_RNA) where: Base-Base interactions energy: -186.711 where: short stacking energy: -72.409 Base-Backbone interact. energy: -0.306 local terms energy: -67.327664 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -10.237 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -260.684711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.684711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.684711 (E_RNA) where: Base-Base interactions energy: -190.913 where: short stacking energy: -75.526 Base-Backbone interact. energy: -0.000 local terms energy: -70.239383 where: bonds (distance) C4'-P energy: -6.110 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -154.367669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.367669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.367669 (E_RNA) where: Base-Base interactions energy: -107.627 where: short stacking energy: -38.321 Base-Backbone interact. energy: -0.780 local terms energy: -45.960661 where: bonds (distance) C4'-P energy: -4.050 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -4.431 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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -97.444098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.444098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.444098 (E_RNA) where: Base-Base interactions energy: -46.799 where: short stacking energy: -20.930 Base-Backbone interact. energy: -0.697 local terms energy: -49.947817 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: 1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -281.501018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.501018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.501018 (E_RNA) where: Base-Base interactions energy: -198.294 where: short stacking energy: -82.736 Base-Backbone interact. energy: -0.000 local terms energy: -83.206689 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -12.429 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: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -278.591460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.591460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.591460 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -80.226 Base-Backbone interact. energy: -0.000 local terms energy: -78.600015 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -277.325065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.325065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.325065 (E_RNA) where: Base-Base interactions energy: -197.016 where: short stacking energy: -79.923 Base-Backbone interact. energy: -0.000 local terms energy: -80.469044 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -273.110726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.110726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.110726 (E_RNA) where: Base-Base interactions energy: -194.559 where: short stacking energy: -80.304 Base-Backbone interact. energy: -0.290 local terms energy: -78.261550 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -269.136946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.136946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.136946 (E_RNA) where: Base-Base interactions energy: -196.929 where: short stacking energy: -78.572 Base-Backbone interact. energy: -0.004 local terms energy: -72.267402 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -266.939069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.939069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.939069 (E_RNA) where: Base-Base interactions energy: -196.641 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.148 local terms energy: -70.149740 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -260.761360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.761360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.761360 (E_RNA) where: Base-Base interactions energy: -188.640 where: short stacking energy: -74.825 Base-Backbone interact. energy: -0.001 local terms energy: -73.852260 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -259.761244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.761244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.761244 (E_RNA) where: Base-Base interactions energy: -191.241 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.000 local terms energy: -68.519495 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -148.763986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.763986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.763986 (E_RNA) where: Base-Base interactions energy: -103.127 where: short stacking energy: -47.984 Base-Backbone interact. energy: -0.148 local terms energy: -45.488756 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -3.205 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -7.033 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -85.281823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.281823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.281823 (E_RNA) where: Base-Base interactions energy: -48.077 where: short stacking energy: -25.909 Base-Backbone interact. energy: 1.090 local terms energy: -38.721643 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -8.409 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: 1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -287.715974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.715974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.715974 (E_RNA) where: Base-Base interactions energy: -199.880 where: short stacking energy: -82.467 Base-Backbone interact. energy: -0.412 local terms energy: -87.424635 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -281.657265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.657265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.657265 (E_RNA) where: Base-Base interactions energy: -199.246 where: short stacking energy: -80.210 Base-Backbone interact. energy: -0.238 local terms energy: -82.280909 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -278.477079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.477079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.477079 (E_RNA) where: Base-Base interactions energy: -201.958 where: short stacking energy: -83.168 Base-Backbone interact. energy: -0.000 local terms energy: -76.518457 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -22.361 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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -270.356752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.356752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.356752 (E_RNA) where: Base-Base interactions energy: -198.186 where: short stacking energy: -81.132 Base-Backbone interact. energy: -0.630 local terms energy: -73.000859 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -264.915273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.915273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.915273 (E_RNA) where: Base-Base interactions energy: -190.501 where: short stacking energy: -75.030 Base-Backbone interact. energy: -0.001 local terms energy: -74.413903 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -261.801244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.801244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.801244 (E_RNA) where: Base-Base interactions energy: -195.062 where: short stacking energy: -82.057 Base-Backbone interact. energy: -0.001 local terms energy: -67.457410 where: bonds (distance) C4'-P energy: -5.195 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -265.158231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.158231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.158231 (E_RNA) where: Base-Base interactions energy: -190.438 where: short stacking energy: -76.796 Base-Backbone interact. energy: -0.000 local terms energy: -74.720292 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -271.425435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.425435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.425435 (E_RNA) where: Base-Base interactions energy: -197.454 where: short stacking energy: -81.529 Base-Backbone interact. energy: -0.002 local terms energy: -73.970175 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -156.356542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.356542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.356542 (E_RNA) where: Base-Base interactions energy: -103.024 where: short stacking energy: -47.900 Base-Backbone interact. energy: -0.128 local terms energy: -53.204021 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -9.306 flat angles P-C4'-P energy: -3.599 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -91.449224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.449224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.449224 (E_RNA) where: Base-Base interactions energy: -47.110 where: short stacking energy: -30.228 Base-Backbone interact. energy: 0.699 local terms energy: -46.353862 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -10.825 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -280.399119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.399119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.399119 (E_RNA) where: Base-Base interactions energy: -203.305 where: short stacking energy: -85.156 Base-Backbone interact. energy: -0.041 local terms energy: -78.212505 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -277.685350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.685350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.685350 (E_RNA) where: Base-Base interactions energy: -202.769 where: short stacking energy: -80.681 Base-Backbone interact. energy: -0.000 local terms energy: -74.916251 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -282.650796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.650796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.650796 (E_RNA) where: Base-Base interactions energy: -204.768 where: short stacking energy: -83.293 Base-Backbone interact. energy: -0.000 local terms energy: -77.882764 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -270.266347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.266347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.266347 (E_RNA) where: Base-Base interactions energy: -197.368 where: short stacking energy: -80.447 Base-Backbone interact. energy: -0.173 local terms energy: -73.173806 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -269.119305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.119305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.119305 (E_RNA) where: Base-Base interactions energy: -195.012 where: short stacking energy: -78.818 Base-Backbone interact. energy: -0.000 local terms energy: -75.223741 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -267.612737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.612737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.612737 (E_RNA) where: Base-Base interactions energy: -193.082 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.000 local terms energy: -74.530320 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -256.752216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.752216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.752216 (E_RNA) where: Base-Base interactions energy: -188.233 where: short stacking energy: -73.840 Base-Backbone interact. energy: -0.001 local terms energy: -68.748290 where: bonds (distance) C4'-P energy: -7.761 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -255.612585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.612585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.612585 (E_RNA) where: Base-Base interactions energy: -186.310 where: short stacking energy: -77.132 Base-Backbone interact. energy: -0.486 local terms energy: -69.836499 where: bonds (distance) C4'-P energy: -10.510 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -20.253 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -170.422951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.422951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.422951 (E_RNA) where: Base-Base interactions energy: -106.542 where: short stacking energy: -40.580 Base-Backbone interact. energy: -0.560 local terms energy: -63.321619 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -8.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -82.507910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.507910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.507910 (E_RNA) where: Base-Base interactions energy: -36.202 where: short stacking energy: -20.211 Base-Backbone interact. energy: -0.217 local terms energy: -48.099224 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -285.969522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.969522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.969522 (E_RNA) where: Base-Base interactions energy: -203.927 where: short stacking energy: -80.236 Base-Backbone interact. energy: -0.000 local terms energy: -82.508571 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -277.769488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.769488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.769488 (E_RNA) where: Base-Base interactions energy: -202.681 where: short stacking energy: -83.061 Base-Backbone interact. energy: -0.000 local terms energy: -75.087968 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -275.395440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.395440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.395440 (E_RNA) where: Base-Base interactions energy: -194.064 where: short stacking energy: -80.876 Base-Backbone interact. energy: -0.001 local terms energy: -81.668226 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -272.870323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.870323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.870323 (E_RNA) where: Base-Base interactions energy: -195.929 where: short stacking energy: -81.836 Base-Backbone interact. energy: -0.001 local terms energy: -77.393386 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -265.169211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.169211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.169211 (E_RNA) where: Base-Base interactions energy: -189.852 where: short stacking energy: -79.646 Base-Backbone interact. energy: -0.005 local terms energy: -75.312374 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -266.903321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.903321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.903321 (E_RNA) where: Base-Base interactions energy: -190.810 where: short stacking energy: -79.962 Base-Backbone interact. energy: -0.000 local terms energy: -76.328790 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -268.042938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.042938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.042938 (E_RNA) where: Base-Base interactions energy: -196.828 where: short stacking energy: -81.126 Base-Backbone interact. energy: -0.000 local terms energy: -73.342849 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -260.743673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.743673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.743673 (E_RNA) where: Base-Base interactions energy: -187.713 where: short stacking energy: -73.968 Base-Backbone interact. energy: -0.000 local terms energy: -73.655617 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -167.231581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.231581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.231581 (E_RNA) where: Base-Base interactions energy: -120.409 where: short stacking energy: -56.268 Base-Backbone interact. energy: -0.413 local terms energy: -49.016337 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -8.874 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -11.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -78.052586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.052586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.052586 (E_RNA) where: Base-Base interactions energy: -37.952 where: short stacking energy: -20.656 Base-Backbone interact. energy: -0.340 local terms energy: -39.760948 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -7.050 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: 1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -278.685104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.685104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.685104 (E_RNA) where: Base-Base interactions energy: -202.795 where: short stacking energy: -82.605 Base-Backbone interact. energy: -0.000 local terms energy: -75.993339 where: bonds (distance) C4'-P energy: -10.230 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -277.205216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.205216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.205216 (E_RNA) where: Base-Base interactions energy: -199.415 where: short stacking energy: -80.963 Base-Backbone interact. energy: -0.002 local terms energy: -77.788105 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -21.880 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -280.856768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.856768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.856768 (E_RNA) where: Base-Base interactions energy: -202.407 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.000 local terms energy: -78.449346 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -267.887362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.887362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.887362 (E_RNA) where: Base-Base interactions energy: -195.805 where: short stacking energy: -78.425 Base-Backbone interact. energy: -0.004 local terms energy: -73.548281 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -269.070190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.070190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.070190 (E_RNA) where: Base-Base interactions energy: -195.008 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.587 local terms energy: -73.807849 where: bonds (distance) C4'-P energy: -9.529 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -267.647747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.647747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.647747 (E_RNA) where: Base-Base interactions energy: -201.185 where: short stacking energy: -82.161 Base-Backbone interact. energy: -0.042 local terms energy: -68.423407 where: bonds (distance) C4'-P energy: -10.288 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -268.901181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.901181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.901181 (E_RNA) where: Base-Base interactions energy: -195.823 where: short stacking energy: -80.908 Base-Backbone interact. energy: -0.000 local terms energy: -73.347161 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -269.392854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.392854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.392854 (E_RNA) where: Base-Base interactions energy: -193.051 where: short stacking energy: -80.206 Base-Backbone interact. energy: -0.000 local terms energy: -77.148696 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -10.950 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: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -91.118818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.118818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.118818 (E_RNA) where: Base-Base interactions energy: -55.312 where: short stacking energy: -18.341 Base-Backbone interact. energy: 0.353 local terms energy: -38.014197 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -9.846 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: 3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -77.863161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.863161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.863161 (E_RNA) where: Base-Base interactions energy: -38.816 where: short stacking energy: -18.412 Base-Backbone interact. energy: -0.409 local terms energy: -39.519908 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -0.480 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -273.166210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.166210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.166210 (E_RNA) where: Base-Base interactions energy: -200.692 where: short stacking energy: -79.472 Base-Backbone interact. energy: -0.211 local terms energy: -74.494253 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -281.730519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.730519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.730519 (E_RNA) where: Base-Base interactions energy: -197.026 where: short stacking energy: -82.923 Base-Backbone interact. energy: -0.002 local terms energy: -84.702303 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -24.352 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -278.966896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.966896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.966896 (E_RNA) where: Base-Base interactions energy: -199.452 where: short stacking energy: -80.415 Base-Backbone interact. energy: -0.001 local terms energy: -79.514627 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -12.490 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -271.584342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.584342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.584342 (E_RNA) where: Base-Base interactions energy: -198.362 where: short stacking energy: -81.762 Base-Backbone interact. energy: -0.000 local terms energy: -73.221757 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -9.674 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: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -263.242539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.242539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.242539 (E_RNA) where: Base-Base interactions energy: -188.924 where: short stacking energy: -75.678 Base-Backbone interact. energy: -0.001 local terms energy: -74.317779 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -22.822 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: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -260.875487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.875487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.875487 (E_RNA) where: Base-Base interactions energy: -193.628 where: short stacking energy: -76.433 Base-Backbone interact. energy: 0.902 local terms energy: -68.672628 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -260.335677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.335677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.335677 (E_RNA) where: Base-Base interactions energy: -193.990 where: short stacking energy: -79.348 Base-Backbone interact. energy: -0.239 local terms energy: -66.183644 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -258.656618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.656618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.656618 (E_RNA) where: Base-Base interactions energy: -195.124 where: short stacking energy: -81.217 Base-Backbone interact. energy: -0.034 local terms energy: -65.819358 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -150.099694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.099694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.099694 (E_RNA) where: Base-Base interactions energy: -99.189 where: short stacking energy: -42.339 Base-Backbone interact. energy: -0.437 local terms energy: -53.704896 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -105.136228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.136228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.136228 (E_RNA) where: Base-Base interactions energy: -52.077 where: short stacking energy: -31.172 Base-Backbone interact. energy: -0.855 local terms energy: -52.548211 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -285.524663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.524663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.524663 (E_RNA) where: Base-Base interactions energy: -205.095 where: short stacking energy: -84.550 Base-Backbone interact. energy: -0.001 local terms energy: -80.428873 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -274.757361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.757361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.757361 (E_RNA) where: Base-Base interactions energy: -197.092 where: short stacking energy: -80.858 Base-Backbone interact. energy: -0.167 local terms energy: -80.417112 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -273.623559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.623559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.623559 (E_RNA) where: Base-Base interactions energy: -201.240 where: short stacking energy: -82.266 Base-Backbone interact. energy: -0.000 local terms energy: -73.889208 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -9.111 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -264.428130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.428130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.428130 (E_RNA) where: Base-Base interactions energy: -193.628 where: short stacking energy: -77.331 Base-Backbone interact. energy: -0.011 local terms energy: -70.789532 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -10.202 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -22.775 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -264.988773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.988773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.988773 (E_RNA) where: Base-Base interactions energy: -196.099 where: short stacking energy: -82.797 Base-Backbone interact. energy: -0.001 local terms energy: -72.638458 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -263.338272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.338272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.338272 (E_RNA) where: Base-Base interactions energy: -193.973 where: short stacking energy: -76.822 Base-Backbone interact. energy: -0.000 local terms energy: -71.778917 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -262.803266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.803266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.803266 (E_RNA) where: Base-Base interactions energy: -187.560 where: short stacking energy: -71.961 Base-Backbone interact. energy: -0.607 local terms energy: -74.867158 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -261.990625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.990625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.990625 (E_RNA) where: Base-Base interactions energy: -183.255 where: short stacking energy: -74.761 Base-Backbone interact. energy: -0.000 local terms energy: -78.735610 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -22.310 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: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -188.098779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.098779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.098779 (E_RNA) where: Base-Base interactions energy: -129.332 where: short stacking energy: -52.062 Base-Backbone interact. energy: -0.280 local terms energy: -62.733323 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -80.507658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.507658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.507658 (E_RNA) where: Base-Base interactions energy: -34.958 where: short stacking energy: -20.878 Base-Backbone interact. energy: 1.214 local terms energy: -46.986021 where: bonds (distance) C4'-P energy: -8.313 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -283.897865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.897865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.897865 (E_RNA) where: Base-Base interactions energy: -199.688 where: short stacking energy: -81.560 Base-Backbone interact. energy: -0.041 local terms energy: -84.169105 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -12.960 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -275.542803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.542803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.542803 (E_RNA) where: Base-Base interactions energy: -198.638 where: short stacking energy: -80.515 Base-Backbone interact. energy: -0.001 local terms energy: -77.321391 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -275.319104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.319104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.319104 (E_RNA) where: Base-Base interactions energy: -202.288 where: short stacking energy: -84.898 Base-Backbone interact. energy: -0.000 local terms energy: -75.993139 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -11.163 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: 2.963 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -275.084932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.084932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.084932 (E_RNA) where: Base-Base interactions energy: -198.055 where: short stacking energy: -79.104 Base-Backbone interact. energy: -0.619 local terms energy: -76.410876 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -264.371985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.371985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.371985 (E_RNA) where: Base-Base interactions energy: -192.994 where: short stacking energy: -75.771 Base-Backbone interact. energy: -0.575 local terms energy: -75.983544 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -269.762582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.762582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.762582 (E_RNA) where: Base-Base interactions energy: -195.312 where: short stacking energy: -77.119 Base-Backbone interact. energy: -0.001 local terms energy: -74.450025 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -21.209 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -254.184181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.184181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.184181 (E_RNA) where: Base-Base interactions energy: -186.853 where: short stacking energy: -73.037 Base-Backbone interact. energy: -0.005 local terms energy: -70.299669 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.973 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -261.342690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.342690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.342690 (E_RNA) where: Base-Base interactions energy: -193.706 where: short stacking energy: -77.902 Base-Backbone interact. energy: -0.003 local terms energy: -68.142285 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -9.683 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: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -232.534346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.534346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.534346 (E_RNA) where: Base-Base interactions energy: -171.521 where: short stacking energy: -61.703 Base-Backbone interact. energy: -0.096 local terms energy: -60.916740 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -85.721852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.721852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.721852 (E_RNA) where: Base-Base interactions energy: -33.901 where: short stacking energy: -34.695 Base-Backbone interact. energy: -0.519 local terms energy: -52.434885 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -285.758038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.758038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.758038 (E_RNA) where: Base-Base interactions energy: -205.248 where: short stacking energy: -82.353 Base-Backbone interact. energy: -0.002 local terms energy: -80.508519 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -281.316055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.316055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.316055 (E_RNA) where: Base-Base interactions energy: -201.890 where: short stacking energy: -82.128 Base-Backbone interact. energy: -0.004 local terms energy: -79.422067 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -21.963 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: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -279.193827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.193827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.193827 (E_RNA) where: Base-Base interactions energy: -199.713 where: short stacking energy: -81.467 Base-Backbone interact. energy: -0.001 local terms energy: -79.480013 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -273.063549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.063549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.063549 (E_RNA) where: Base-Base interactions energy: -193.081 where: short stacking energy: -78.263 Base-Backbone interact. energy: -0.001 local terms energy: -79.981496 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -12.552 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: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -272.100179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.100179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.100179 (E_RNA) where: Base-Base interactions energy: -195.319 where: short stacking energy: -77.534 Base-Backbone interact. energy: -0.279 local terms energy: -76.501499 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -9.740 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -21.803 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: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -260.196822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.196822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.196822 (E_RNA) where: Base-Base interactions energy: -191.559 where: short stacking energy: -74.347 Base-Backbone interact. energy: -0.000 local terms energy: -69.797889 where: bonds (distance) C4'-P energy: -9.464 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -263.474046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.474046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.474046 (E_RNA) where: Base-Base interactions energy: -183.804 where: short stacking energy: -73.535 Base-Backbone interact. energy: -0.000 local terms energy: -79.739046 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -241.760343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.760343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.760343 (E_RNA) where: Base-Base interactions energy: -172.678 where: short stacking energy: -68.834 Base-Backbone interact. energy: -0.689 local terms energy: -70.467934 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -226.905954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.905954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.905954 (E_RNA) where: Base-Base interactions energy: -172.461 where: short stacking energy: -65.060 Base-Backbone interact. energy: -0.582 local terms energy: -53.863160 where: bonds (distance) C4'-P energy: -7.911 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -12.664 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: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -70.828228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.828228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.828228 (E_RNA) where: Base-Base interactions energy: -35.101 where: short stacking energy: -33.021 Base-Backbone interact. energy: -0.034 local terms energy: -38.014090 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -9.534 flat angles C4'-P-C4' energy: -9.884 flat angles P-C4'-P energy: -4.647 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -285.247683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.247683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.247683 (E_RNA) where: Base-Base interactions energy: -200.279 where: short stacking energy: -82.903 Base-Backbone interact. energy: -0.786 local terms energy: -84.182698 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -281.027207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.027207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.027207 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.257 local terms energy: -79.178282 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -21.375 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: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -279.368910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.368910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.368910 (E_RNA) where: Base-Base interactions energy: -200.833 where: short stacking energy: -83.756 Base-Backbone interact. energy: -0.082 local terms energy: -78.725268 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -268.084419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.084419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.084419 (E_RNA) where: Base-Base interactions energy: -192.108 where: short stacking energy: -78.957 Base-Backbone interact. energy: -0.176 local terms energy: -76.038638 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -271.235166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.235166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.235166 (E_RNA) where: Base-Base interactions energy: -191.664 where: short stacking energy: -77.894 Base-Backbone interact. energy: -0.002 local terms energy: -79.624044 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -268.667503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.667503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.667503 (E_RNA) where: Base-Base interactions energy: -193.727 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.041 local terms energy: -74.899716 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -262.333102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.333102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.333102 (E_RNA) where: Base-Base interactions energy: -187.409 where: short stacking energy: -74.571 Base-Backbone interact. energy: -0.001 local terms energy: -74.922717 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -241.467132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.467132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.467132 (E_RNA) where: Base-Base interactions energy: -186.168 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.101 local terms energy: -55.198207 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -8.354 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -14.577 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: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -252.638327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.638327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.638327 (E_RNA) where: Base-Base interactions energy: -190.189 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.111 local terms energy: -62.337712 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -8.773 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -17.644 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: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -84.209785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.209785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.209785 (E_RNA) where: Base-Base interactions energy: -32.827 where: short stacking energy: -26.127 Base-Backbone interact. energy: -0.188 local terms energy: -51.194454 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -7.280 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: 180 Temperature: 0.900000 Total energy: -279.464156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.464156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.464156 (E_RNA) where: Base-Base interactions energy: -201.772 where: short stacking energy: -80.030 Base-Backbone interact. energy: -0.000 local terms energy: -77.864708 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -279.360763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.360763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.360763 (E_RNA) where: Base-Base interactions energy: -196.498 where: short stacking energy: -80.947 Base-Backbone interact. energy: -0.000 local terms energy: -82.862684 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -277.989346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.989346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.989346 (E_RNA) where: Base-Base interactions energy: -197.940 where: short stacking energy: -79.903 Base-Backbone interact. energy: -0.044 local terms energy: -80.410445 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -271.800983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.800983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.800983 (E_RNA) where: Base-Base interactions energy: -200.590 where: short stacking energy: -79.476 Base-Backbone interact. energy: -0.003 local terms energy: -72.930797 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -269.813994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.813994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.813994 (E_RNA) where: Base-Base interactions energy: -193.019 where: short stacking energy: -77.696 Base-Backbone interact. energy: -0.222 local terms energy: -76.572953 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -259.316865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.316865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.316865 (E_RNA) where: Base-Base interactions energy: -191.188 where: short stacking energy: -75.170 Base-Backbone interact. energy: -0.576 local terms energy: -70.336224 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -263.570828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.570828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.570828 (E_RNA) where: Base-Base interactions energy: -196.489 where: short stacking energy: -76.541 Base-Backbone interact. energy: -0.044 local terms energy: -67.037826 where: bonds (distance) C4'-P energy: -7.990 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -22.008 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: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -259.036771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.036771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.036771 (E_RNA) where: Base-Base interactions energy: -184.283 where: short stacking energy: -70.071 Base-Backbone interact. energy: -0.001 local terms energy: -74.753701 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -8.227 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: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -243.998514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.998514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.998514 (E_RNA) where: Base-Base interactions energy: -181.336 where: short stacking energy: -72.181 Base-Backbone interact. energy: -0.001 local terms energy: -62.661963 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -75.344675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.344675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.344675 (E_RNA) where: Base-Base interactions energy: -30.486 where: short stacking energy: -16.126 Base-Backbone interact. energy: -0.109 local terms energy: -45.826634 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -10.015 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: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -288.148363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.148363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.148363 (E_RNA) where: Base-Base interactions energy: -205.533 where: short stacking energy: -81.815 Base-Backbone interact. energy: -0.003 local terms energy: -82.959864 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -277.045619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.045619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.045619 (E_RNA) where: Base-Base interactions energy: -202.443 where: short stacking energy: -82.857 Base-Backbone interact. energy: -0.001 local terms energy: -74.601783 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -23.187 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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -272.198705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.198705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.198705 (E_RNA) where: Base-Base interactions energy: -200.131 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.000 local terms energy: -72.924330 where: bonds (distance) C4'-P energy: -8.969 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -276.831758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.831758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.831758 (E_RNA) where: Base-Base interactions energy: -200.081 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.000 local terms energy: -76.750122 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -11.518 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -269.241326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.241326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.241326 (E_RNA) where: Base-Base interactions energy: -193.388 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.000 local terms energy: -77.914899 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -271.889175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.889175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.889175 (E_RNA) where: Base-Base interactions energy: -193.607 where: short stacking energy: -82.529 Base-Backbone interact. energy: -0.000 local terms energy: -78.281615 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -14.488 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: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -261.836103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.836103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.836103 (E_RNA) where: Base-Base interactions energy: -186.327 where: short stacking energy: -77.162 Base-Backbone interact. energy: -0.609 local terms energy: -74.899590 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -225.629719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.629719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.629719 (E_RNA) where: Base-Base interactions energy: -162.387 where: short stacking energy: -68.278 Base-Backbone interact. energy: -0.281 local terms energy: -62.961806 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -10.237 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -252.955026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.955026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.955026 (E_RNA) where: Base-Base interactions energy: -188.812 where: short stacking energy: -79.653 Base-Backbone interact. energy: -0.011 local terms energy: -65.431691 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -6.902 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -65.953407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.953407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.953407 (E_RNA) where: Base-Base interactions energy: -26.533 where: short stacking energy: -5.141 Base-Backbone interact. energy: -0.323 local terms energy: -39.097423 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: 3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -283.671794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.671794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.671794 (E_RNA) where: Base-Base interactions energy: -201.932 where: short stacking energy: -82.072 Base-Backbone interact. energy: -0.000 local terms energy: -81.739908 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -22.116 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -283.122838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.122838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.122838 (E_RNA) where: Base-Base interactions energy: -201.124 where: short stacking energy: -83.172 Base-Backbone interact. energy: -0.000 local terms energy: -82.098668 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -274.906202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.906202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.906202 (E_RNA) where: Base-Base interactions energy: -195.201 where: short stacking energy: -79.758 Base-Backbone interact. energy: -0.630 local terms energy: -79.074943 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -273.718494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.718494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.718494 (E_RNA) where: Base-Base interactions energy: -195.741 where: short stacking energy: -80.313 Base-Backbone interact. energy: -0.156 local terms energy: -77.821945 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -21.636 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: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -265.019675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.019675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.019675 (E_RNA) where: Base-Base interactions energy: -194.201 where: short stacking energy: -76.354 Base-Backbone interact. energy: -0.122 local terms energy: -70.715887 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -7.112 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -264.421301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.421301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.421301 (E_RNA) where: Base-Base interactions energy: -189.450 where: short stacking energy: -77.977 Base-Backbone interact. energy: -0.019 local terms energy: -74.951643 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -234.759465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.759465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.759465 (E_RNA) where: Base-Base interactions energy: -163.999 where: short stacking energy: -68.356 Base-Backbone interact. energy: 0.299 local terms energy: -73.918129 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -5.359 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: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -260.931450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.931450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.931450 (E_RNA) where: Base-Base interactions energy: -190.994 where: short stacking energy: -77.633 Base-Backbone interact. energy: -0.001 local terms energy: -71.108708 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -263.914750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.914750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.914750 (E_RNA) where: Base-Base interactions energy: -190.027 where: short stacking energy: -78.317 Base-Backbone interact. energy: -0.000 local terms energy: -74.528748 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -70.629351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.629351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.629351 (E_RNA) where: Base-Base interactions energy: -25.543 where: short stacking energy: -18.739 Base-Backbone interact. energy: -0.111 local terms energy: -47.143175 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -283.267066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.267066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.267066 (E_RNA) where: Base-Base interactions energy: -201.517 where: short stacking energy: -83.131 Base-Backbone interact. energy: -0.001 local terms energy: -81.748591 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -12.057 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: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -279.938686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.938686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.938686 (E_RNA) where: Base-Base interactions energy: -200.966 where: short stacking energy: -83.335 Base-Backbone interact. energy: -0.000 local terms energy: -78.971847 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -273.211147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.211147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.211147 (E_RNA) where: Base-Base interactions energy: -195.286 where: short stacking energy: -78.399 Base-Backbone interact. energy: -0.280 local terms energy: -77.645588 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -280.564260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.564260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.564260 (E_RNA) where: Base-Base interactions energy: -201.196 where: short stacking energy: -81.885 Base-Backbone interact. energy: -0.003 local terms energy: -79.365668 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -270.839827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.839827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.839827 (E_RNA) where: Base-Base interactions energy: -197.504 where: short stacking energy: -80.438 Base-Backbone interact. energy: -0.000 local terms energy: -78.421355 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -272.957368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.957368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.957368 (E_RNA) where: Base-Base interactions energy: -196.626 where: short stacking energy: -80.774 Base-Backbone interact. energy: -0.001 local terms energy: -76.823462 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -264.848112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.848112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.848112 (E_RNA) where: Base-Base interactions energy: -187.937 where: short stacking energy: -79.581 Base-Backbone interact. energy: -0.013 local terms energy: -76.898038 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -9.946 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -264.977496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.977496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.977496 (E_RNA) where: Base-Base interactions energy: -187.660 where: short stacking energy: -76.821 Base-Backbone interact. energy: -0.324 local terms energy: -76.993845 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -23.937 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: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -250.432123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.432123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.432123 (E_RNA) where: Base-Base interactions energy: -182.380 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.173 local terms energy: -67.878954 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -12.800 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -80.497782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.497782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.497782 (E_RNA) where: Base-Base interactions energy: -37.392 where: short stacking energy: -20.131 Base-Backbone interact. energy: -0.425 local terms energy: -42.681084 where: bonds (distance) C4'-P energy: -5.745 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -282.245514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.245514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.245514 (E_RNA) where: Base-Base interactions energy: -204.619 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.003 local terms energy: -77.622928 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -23.344 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: 184 Temperature: 0.950000 Total energy: -276.377811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.377811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.377811 (E_RNA) where: Base-Base interactions energy: -198.255 where: short stacking energy: -80.893 Base-Backbone interact. energy: -0.003 local terms energy: -78.119818 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -272.524819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.524819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.524819 (E_RNA) where: Base-Base interactions energy: -196.045 where: short stacking energy: -77.804 Base-Backbone interact. energy: -0.000 local terms energy: -76.479544 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -267.936596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.936596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.936596 (E_RNA) where: Base-Base interactions energy: -196.711 where: short stacking energy: -80.161 Base-Backbone interact. energy: -0.001 local terms energy: -71.224911 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -10.225 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -269.838240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.838240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.838240 (E_RNA) where: Base-Base interactions energy: -194.643 where: short stacking energy: -81.492 Base-Backbone interact. energy: -0.620 local terms energy: -74.576207 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -10.776 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -21.824 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -271.928910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.928910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.928910 (E_RNA) where: Base-Base interactions energy: -193.700 where: short stacking energy: -82.909 Base-Backbone interact. energy: -0.038 local terms energy: -78.191351 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -22.543 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -268.633067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.633067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.633067 (E_RNA) where: Base-Base interactions energy: -192.127 where: short stacking energy: -77.432 Base-Backbone interact. energy: -0.157 local terms energy: -76.349783 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -261.104931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.104931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.104931 (E_RNA) where: Base-Base interactions energy: -184.710 where: short stacking energy: -76.343 Base-Backbone interact. energy: -0.006 local terms energy: -76.389042 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -20.169 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -258.642502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.642502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.642502 (E_RNA) where: Base-Base interactions energy: -188.818 where: short stacking energy: -78.501 Base-Backbone interact. energy: -0.871 local terms energy: -68.952704 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -9.011 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -20.361 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -81.891529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.891529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.891529 (E_RNA) where: Base-Base interactions energy: -47.763 where: short stacking energy: -27.219 Base-Backbone interact. energy: 1.079 local terms energy: -36.084223 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -10.534 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -1.018 tors. eta vs tors. theta energy: 1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -282.713916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.713916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.713916 (E_RNA) where: Base-Base interactions energy: -202.043 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.412 local terms energy: -80.259116 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -280.070183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.070183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.070183 (E_RNA) where: Base-Base interactions energy: -196.289 where: short stacking energy: -78.229 Base-Backbone interact. energy: -0.000 local terms energy: -83.781256 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -13.459 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -284.135647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.135647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.135647 (E_RNA) where: Base-Base interactions energy: -204.681 where: short stacking energy: -82.805 Base-Backbone interact. energy: -0.003 local terms energy: -79.765476 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -273.283306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.283306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.283306 (E_RNA) where: Base-Base interactions energy: -199.617 where: short stacking energy: -82.998 Base-Backbone interact. energy: -0.001 local terms energy: -74.530111 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -270.375817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.375817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.375817 (E_RNA) where: Base-Base interactions energy: -194.238 where: short stacking energy: -76.852 Base-Backbone interact. energy: -0.239 local terms energy: -75.899420 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -271.797899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.797899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.797899 (E_RNA) where: Base-Base interactions energy: -193.003 where: short stacking energy: -79.228 Base-Backbone interact. energy: -0.322 local terms energy: -78.472626 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -21.760 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -273.518587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.518587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.518587 (E_RNA) where: Base-Base interactions energy: -201.863 where: short stacking energy: -81.211 Base-Backbone interact. energy: -0.003 local terms energy: -71.652724 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -245.726609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.726609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.726609 (E_RNA) where: Base-Base interactions energy: -177.306 where: short stacking energy: -73.200 Base-Backbone interact. energy: -0.002 local terms energy: -68.418315 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -255.091036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.091036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.091036 (E_RNA) where: Base-Base interactions energy: -183.116 where: short stacking energy: -77.792 Base-Backbone interact. energy: -0.000 local terms energy: -72.344576 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -79.427112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.427112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.427112 (E_RNA) where: Base-Base interactions energy: -38.975 where: short stacking energy: -31.918 Base-Backbone interact. energy: 0.330 local terms energy: -40.782154 where: bonds (distance) C4'-P energy: -8.233 bonds (distance) P-C4' energy: -8.523 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -292.879277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.879277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.879277 (E_RNA) where: Base-Base interactions energy: -209.490 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.000 local terms energy: -83.389466 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -23.070 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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -281.152732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.152732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.152732 (E_RNA) where: Base-Base interactions energy: -202.350 where: short stacking energy: -81.817 Base-Backbone interact. energy: -0.000 local terms energy: -78.862800 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -274.915637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.915637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.915637 (E_RNA) where: Base-Base interactions energy: -202.176 where: short stacking energy: -81.551 Base-Backbone interact. energy: -0.000 local terms energy: -74.263351 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -10.519 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: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -268.815889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.815889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.815889 (E_RNA) where: Base-Base interactions energy: -195.272 where: short stacking energy: -79.187 Base-Backbone interact. energy: -0.003 local terms energy: -73.975003 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -268.760136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.760136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.760136 (E_RNA) where: Base-Base interactions energy: -189.528 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.006 local terms energy: -79.595573 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -265.969666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.969666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.969666 (E_RNA) where: Base-Base interactions energy: -193.365 where: short stacking energy: -77.960 Base-Backbone interact. energy: -0.279 local terms energy: -72.911193 where: bonds (distance) C4'-P energy: -8.121 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -267.485735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.485735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.485735 (E_RNA) where: Base-Base interactions energy: -192.196 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.000 local terms energy: -75.289740 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -228.593202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.593202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.593202 (E_RNA) where: Base-Base interactions energy: -161.207 where: short stacking energy: -67.755 Base-Backbone interact. energy: -0.006 local terms energy: -67.895473 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -253.930167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.930167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.930167 (E_RNA) where: Base-Base interactions energy: -184.921 where: short stacking energy: -75.061 Base-Backbone interact. energy: -0.001 local terms energy: -69.250645 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -150.121911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.121911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.121911 (E_RNA) where: Base-Base interactions energy: -92.149 where: short stacking energy: -34.627 Base-Backbone interact. energy: -0.386 local terms energy: -57.586637 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -9.463 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: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -282.578954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.578954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.578954 (E_RNA) where: Base-Base interactions energy: -204.092 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.000 local terms energy: -78.633057 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -276.305866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.305866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.305866 (E_RNA) where: Base-Base interactions energy: -199.482 where: short stacking energy: -80.629 Base-Backbone interact. energy: -0.009 local terms energy: -78.344712 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -273.202818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.202818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.202818 (E_RNA) where: Base-Base interactions energy: -196.969 where: short stacking energy: -77.304 Base-Backbone interact. energy: -0.000 local terms energy: -76.233949 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -273.904511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.904511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.904511 (E_RNA) where: Base-Base interactions energy: -198.386 where: short stacking energy: -80.754 Base-Backbone interact. energy: -0.000 local terms energy: -76.527078 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -269.692195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.692195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.692195 (E_RNA) where: Base-Base interactions energy: -194.630 where: short stacking energy: -75.784 Base-Backbone interact. energy: -0.001 local terms energy: -75.354963 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -265.700838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.700838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.700838 (E_RNA) where: Base-Base interactions energy: -198.901 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.001 local terms energy: -66.804295 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -262.822901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.822901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.822901 (E_RNA) where: Base-Base interactions energy: -191.348 where: short stacking energy: -77.554 Base-Backbone interact. energy: -0.004 local terms energy: -71.470993 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -21.282 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: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -254.125997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.125997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.125997 (E_RNA) where: Base-Base interactions energy: -186.560 where: short stacking energy: -73.393 Base-Backbone interact. energy: -0.000 local terms energy: -67.772490 where: bonds (distance) C4'-P energy: -7.645 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -211.839941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.839941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.839941 (E_RNA) where: Base-Base interactions energy: -147.013 where: short stacking energy: -62.092 Base-Backbone interact. energy: -0.090 local terms energy: -66.685101 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -157.717981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.717981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.717981 (E_RNA) where: Base-Base interactions energy: -100.056 where: short stacking energy: -42.988 Base-Backbone interact. energy: -0.149 local terms energy: -57.885936 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -281.105573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.105573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.105573 (E_RNA) where: Base-Base interactions energy: -205.309 where: short stacking energy: -83.015 Base-Backbone interact. energy: -0.000 local terms energy: -76.549411 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -287.179343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.179343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.179343 (E_RNA) where: Base-Base interactions energy: -203.061 where: short stacking energy: -83.197 Base-Backbone interact. energy: -0.289 local terms energy: -83.829690 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -14.686 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -276.570271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.570271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.570271 (E_RNA) where: Base-Base interactions energy: -199.061 where: short stacking energy: -80.287 Base-Backbone interact. energy: -0.215 local terms energy: -77.294493 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -272.154956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.154956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.154956 (E_RNA) where: Base-Base interactions energy: -196.845 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.012 local terms energy: -75.617839 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -9.844 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: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -266.793742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.793742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.793742 (E_RNA) where: Base-Base interactions energy: -193.421 where: short stacking energy: -74.989 Base-Backbone interact. energy: -0.001 local terms energy: -73.371772 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -266.575711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.575711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.575711 (E_RNA) where: Base-Base interactions energy: -191.566 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.000 local terms energy: -75.064519 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -262.151531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.151531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.151531 (E_RNA) where: Base-Base interactions energy: -195.262 where: short stacking energy: -78.525 Base-Backbone interact. energy: -0.001 local terms energy: -66.889093 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -260.803312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.803312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.803312 (E_RNA) where: Base-Base interactions energy: -189.671 where: short stacking energy: -75.056 Base-Backbone interact. energy: -0.238 local terms energy: -71.831448 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -229.795258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.795258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.795258 (E_RNA) where: Base-Base interactions energy: -165.199 where: short stacking energy: -70.101 Base-Backbone interact. energy: -0.022 local terms energy: -64.573657 where: bonds (distance) C4'-P energy: -9.492 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -173.976758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.976758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.976758 (E_RNA) where: Base-Base interactions energy: -119.425 where: short stacking energy: -47.675 Base-Backbone interact. energy: 0.669 local terms energy: -55.220806 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -11.162 flat angles P-C4'-P energy: -10.140 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -285.387579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.387579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.387579 (E_RNA) where: Base-Base interactions energy: -205.383 where: short stacking energy: -86.143 Base-Backbone interact. energy: -0.632 local terms energy: -79.582066 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -280.167025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.167025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.167025 (E_RNA) where: Base-Base interactions energy: -206.984 where: short stacking energy: -84.463 Base-Backbone interact. energy: -0.000 local terms energy: -73.465894 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -10.306 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -276.891199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.891199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.891199 (E_RNA) where: Base-Base interactions energy: -201.726 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.001 local terms energy: -75.163538 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -20.906 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: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -278.189371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.189371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.189371 (E_RNA) where: Base-Base interactions energy: -196.263 where: short stacking energy: -80.773 Base-Backbone interact. energy: -0.041 local terms energy: -81.884747 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -273.270470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.270470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.270470 (E_RNA) where: Base-Base interactions energy: -198.005 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.010 local terms energy: -75.255360 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -262.379432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.379432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.379432 (E_RNA) where: Base-Base interactions energy: -196.465 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.001 local terms energy: -66.736666 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -270.546510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.546510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.546510 (E_RNA) where: Base-Base interactions energy: -193.339 where: short stacking energy: -78.093 Base-Backbone interact. energy: -0.003 local terms energy: -77.204679 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -255.507660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.507660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.507660 (E_RNA) where: Base-Base interactions energy: -188.115 where: short stacking energy: -75.735 Base-Backbone interact. energy: -0.587 local terms energy: -66.806257 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -9.015 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -244.591239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.591239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.591239 (E_RNA) where: Base-Base interactions energy: -180.511 where: short stacking energy: -72.287 Base-Backbone interact. energy: -0.281 local terms energy: -64.184264 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -161.253592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.253592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.253592 (E_RNA) where: Base-Base interactions energy: -103.346 where: short stacking energy: -44.865 Base-Backbone interact. energy: -2.110 local terms energy: -55.999159 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -281.438791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.438791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.438791 (E_RNA) where: Base-Base interactions energy: -195.938 where: short stacking energy: -79.989 Base-Backbone interact. energy: -0.000 local terms energy: -85.500434 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -275.543383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.543383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.543383 (E_RNA) where: Base-Base interactions energy: -190.989 where: short stacking energy: -71.519 Base-Backbone interact. energy: -0.412 local terms energy: -84.680064 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -275.822844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.822844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.822844 (E_RNA) where: Base-Base interactions energy: -194.851 where: short stacking energy: -79.867 Base-Backbone interact. energy: -0.000 local terms energy: -80.971357 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -274.111341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.111341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.111341 (E_RNA) where: Base-Base interactions energy: -192.072 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.000 local terms energy: -82.166712 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -13.300 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: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -275.440316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.440316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.440316 (E_RNA) where: Base-Base interactions energy: -194.707 where: short stacking energy: -79.178 Base-Backbone interact. energy: -0.000 local terms energy: -81.154266 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -267.417522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.417522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.417522 (E_RNA) where: Base-Base interactions energy: -193.643 where: short stacking energy: -81.730 Base-Backbone interact. energy: -0.240 local terms energy: -73.534535 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -267.183274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.183274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.183274 (E_RNA) where: Base-Base interactions energy: -197.685 where: short stacking energy: -82.800 Base-Backbone interact. energy: -0.000 local terms energy: -69.497635 where: bonds (distance) C4'-P energy: -9.306 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -12.858 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: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -268.831554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.831554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.831554 (E_RNA) where: Base-Base interactions energy: -195.412 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.593 local terms energy: -73.067636 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -6.826 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: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -158.746294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.746294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.746294 (E_RNA) where: Base-Base interactions energy: -107.439 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.558 local terms energy: -52.386527 where: bonds (distance) C4'-P energy: -8.669 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -251.757386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.757386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.757386 (E_RNA) where: Base-Base interactions energy: -179.997 where: short stacking energy: -74.718 Base-Backbone interact. energy: -0.742 local terms energy: -71.017991 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -7.869 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -285.029688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.029688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.029688 (E_RNA) where: Base-Base interactions energy: -205.283 where: short stacking energy: -85.759 Base-Backbone interact. energy: -0.000 local terms energy: -79.746319 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -22.375 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: 191 Temperature: 0.950000 Total energy: -278.206598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.206598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.206598 (E_RNA) where: Base-Base interactions energy: -196.645 where: short stacking energy: -82.591 Base-Backbone interact. energy: -0.000 local terms energy: -81.561796 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -273.742061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.742061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.742061 (E_RNA) where: Base-Base interactions energy: -198.391 where: short stacking energy: -80.665 Base-Backbone interact. energy: -0.001 local terms energy: -75.349899 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -279.565517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.565517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.565517 (E_RNA) where: Base-Base interactions energy: -199.474 where: short stacking energy: -79.810 Base-Backbone interact. energy: -0.041 local terms energy: -80.051084 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -21.670 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -267.427358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.427358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.427358 (E_RNA) where: Base-Base interactions energy: -193.405 where: short stacking energy: -76.367 Base-Backbone interact. energy: -0.000 local terms energy: -74.022596 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -265.871808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.871808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.871808 (E_RNA) where: Base-Base interactions energy: -189.880 where: short stacking energy: -77.491 Base-Backbone interact. energy: -0.587 local terms energy: -75.405314 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -261.558081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.558081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.558081 (E_RNA) where: Base-Base interactions energy: -196.958 where: short stacking energy: -67.868 Base-Backbone interact. energy: -0.080 local terms energy: -64.519402 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -259.100366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.100366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.100366 (E_RNA) where: Base-Base interactions energy: -191.309 where: short stacking energy: -81.487 Base-Backbone interact. energy: -0.211 local terms energy: -68.304505 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -7.018 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -149.182647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.182647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.182647 (E_RNA) where: Base-Base interactions energy: -100.952 where: short stacking energy: -48.343 Base-Backbone interact. energy: -0.969 local terms energy: -47.261174 where: bonds (distance) C4'-P energy: -7.484 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -245.114147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.114147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.114147 (E_RNA) where: Base-Base interactions energy: -172.397 where: short stacking energy: -67.637 Base-Backbone interact. energy: -0.589 local terms energy: -72.266687 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -281.788408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.788408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.788408 (E_RNA) where: Base-Base interactions energy: -202.287 where: short stacking energy: -81.791 Base-Backbone interact. energy: -0.400 local terms energy: -79.101543 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -278.346441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.346441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.346441 (E_RNA) where: Base-Base interactions energy: -193.468 where: short stacking energy: -80.760 Base-Backbone interact. energy: -0.014 local terms energy: -84.864633 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -276.494509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.494509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.494509 (E_RNA) where: Base-Base interactions energy: -199.289 where: short stacking energy: -81.734 Base-Backbone interact. energy: -0.000 local terms energy: -77.205130 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -272.308988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.308988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.308988 (E_RNA) where: Base-Base interactions energy: -196.885 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.000 local terms energy: -77.200514 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -268.194251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.194251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.194251 (E_RNA) where: Base-Base interactions energy: -197.859 where: short stacking energy: -81.687 Base-Backbone interact. energy: -0.000 local terms energy: -70.640395 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -268.992360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.992360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.992360 (E_RNA) where: Base-Base interactions energy: -194.184 where: short stacking energy: -77.193 Base-Backbone interact. energy: -0.000 local terms energy: -74.807997 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -265.077350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.077350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.077350 (E_RNA) where: Base-Base interactions energy: -188.317 where: short stacking energy: -76.037 Base-Backbone interact. energy: -0.001 local terms energy: -77.127295 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -254.239713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.239713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.239713 (E_RNA) where: Base-Base interactions energy: -188.201 where: short stacking energy: -76.213 Base-Backbone interact. energy: -0.280 local terms energy: -67.080272 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -245.354076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.354076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.354076 (E_RNA) where: Base-Base interactions energy: -184.313 where: short stacking energy: -64.910 Base-Backbone interact. energy: -0.021 local terms energy: -61.690406 where: bonds (distance) C4'-P energy: -5.541 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -130.251532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.251532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.251532 (E_RNA) where: Base-Base interactions energy: -76.538 where: short stacking energy: -35.080 Base-Backbone interact. energy: -0.210 local terms energy: -53.508708 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -277.913524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.913524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.913524 (E_RNA) where: Base-Base interactions energy: -199.468 where: short stacking energy: -80.460 Base-Backbone interact. energy: -0.000 local terms energy: -78.445663 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -279.185955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.185955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.185955 (E_RNA) where: Base-Base interactions energy: -199.737 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.045 local terms energy: -79.403926 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -23.793 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: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -278.689012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.689012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.689012 (E_RNA) where: Base-Base interactions energy: -198.964 where: short stacking energy: -80.030 Base-Backbone interact. energy: -0.211 local terms energy: -79.513641 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -276.581193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.581193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.581193 (E_RNA) where: Base-Base interactions energy: -194.776 where: short stacking energy: -79.694 Base-Backbone interact. energy: -0.000 local terms energy: -82.845633 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -268.569635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.569635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.569635 (E_RNA) where: Base-Base interactions energy: -194.405 where: short stacking energy: -77.773 Base-Backbone interact. energy: -0.001 local terms energy: -74.268242 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -265.764507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.764507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.764507 (E_RNA) where: Base-Base interactions energy: -185.096 where: short stacking energy: -77.400 Base-Backbone interact. energy: -0.091 local terms energy: -80.936714 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -268.738088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.738088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.738088 (E_RNA) where: Base-Base interactions energy: -194.921 where: short stacking energy: -79.866 Base-Backbone interact. energy: -0.000 local terms energy: -73.816937 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -11.436 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: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -256.302362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.302362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.302362 (E_RNA) where: Base-Base interactions energy: -187.312 where: short stacking energy: -76.292 Base-Backbone interact. energy: -0.042 local terms energy: -73.324457 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -213.484450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.484450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.484450 (E_RNA) where: Base-Base interactions energy: -153.316 where: short stacking energy: -57.755 Base-Backbone interact. energy: -0.101 local terms energy: -61.667212 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -152.763768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.763768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.763768 (E_RNA) where: Base-Base interactions energy: -91.023 where: short stacking energy: -42.853 Base-Backbone interact. energy: -0.017 local terms energy: -61.723694 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -275.652862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.652862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.652862 (E_RNA) where: Base-Base interactions energy: -204.653 where: short stacking energy: -86.348 Base-Backbone interact. energy: -0.000 local terms energy: -70.999181 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -275.022184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.022184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.022184 (E_RNA) where: Base-Base interactions energy: -198.782 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.003 local terms energy: -76.351599 where: bonds (distance) C4'-P energy: -9.140 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -279.580272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.580272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.580272 (E_RNA) where: Base-Base interactions energy: -201.054 where: short stacking energy: -82.382 Base-Backbone interact. energy: -0.000 local terms energy: -78.759312 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -278.795362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.795362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.795362 (E_RNA) where: Base-Base interactions energy: -199.626 where: short stacking energy: -83.855 Base-Backbone interact. energy: -0.322 local terms energy: -78.847193 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -11.463 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -269.418966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.418966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.418966 (E_RNA) where: Base-Base interactions energy: -198.171 where: short stacking energy: -77.966 Base-Backbone interact. energy: -0.172 local terms energy: -71.676264 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -259.577280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.577280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.577280 (E_RNA) where: Base-Base interactions energy: -196.983 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.000 local terms energy: -62.828575 where: bonds (distance) C4'-P energy: -10.391 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -7.418 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: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -271.048550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.048550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.048550 (E_RNA) where: Base-Base interactions energy: -192.481 where: short stacking energy: -80.078 Base-Backbone interact. energy: -0.239 local terms energy: -78.328448 where: bonds (distance) C4'-P energy: -9.803 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -21.288 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -259.036516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.036516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.036516 (E_RNA) where: Base-Base interactions energy: -190.340 where: short stacking energy: -78.207 Base-Backbone interact. energy: -0.678 local terms energy: -68.018403 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -148.448623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.448623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.448623 (E_RNA) where: Base-Base interactions energy: -94.183 where: short stacking energy: -36.164 Base-Backbone interact. energy: -0.763 local terms energy: -53.502119 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -4.300 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -193.913425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.913425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.913425 (E_RNA) where: Base-Base interactions energy: -138.724 where: short stacking energy: -50.483 Base-Backbone interact. energy: -0.184 local terms energy: -55.416516 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -10.093 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -281.783320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.783320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.783320 (E_RNA) where: Base-Base interactions energy: -198.776 where: short stacking energy: -83.110 Base-Backbone interact. energy: -0.000 local terms energy: -83.007149 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -23.074 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -283.716717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.716717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.716717 (E_RNA) where: Base-Base interactions energy: -200.756 where: short stacking energy: -82.562 Base-Backbone interact. energy: -0.043 local terms energy: -82.917951 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -21.685 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: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -281.410405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.410405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.410405 (E_RNA) where: Base-Base interactions energy: -202.250 where: short stacking energy: -81.231 Base-Backbone interact. energy: -0.000 local terms energy: -79.409690 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -10.797 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -273.305676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.305676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.305676 (E_RNA) where: Base-Base interactions energy: -197.389 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.176 local terms energy: -76.626069 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -276.067736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.067736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.067736 (E_RNA) where: Base-Base interactions energy: -194.018 where: short stacking energy: -77.915 Base-Backbone interact. energy: -0.000 local terms energy: -82.049833 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -270.191084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.191084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.191084 (E_RNA) where: Base-Base interactions energy: -193.766 where: short stacking energy: -81.754 Base-Backbone interact. energy: -0.413 local terms energy: -76.012098 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -23.344 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: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -267.049279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.049279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.049279 (E_RNA) where: Base-Base interactions energy: -193.074 where: short stacking energy: -76.613 Base-Backbone interact. energy: -0.000 local terms energy: -75.059958 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -148.335234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.335234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.335234 (E_RNA) where: Base-Base interactions energy: -96.579 where: short stacking energy: -36.323 Base-Backbone interact. energy: 0.186 local terms energy: -53.180593 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -8.663 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -255.145960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.145960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.145960 (E_RNA) where: Base-Base interactions energy: -187.733 where: short stacking energy: -77.892 Base-Backbone interact. energy: -0.000 local terms energy: -68.652436 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -21.962 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -182.499156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.499156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.499156 (E_RNA) where: Base-Base interactions energy: -128.607 where: short stacking energy: -46.883 Base-Backbone interact. energy: -0.147 local terms energy: -53.745266 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -279.680226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.680226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.680226 (E_RNA) where: Base-Base interactions energy: -197.073 where: short stacking energy: -78.203 Base-Backbone interact. energy: -0.001 local terms energy: -82.722874 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -282.456580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.456580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.456580 (E_RNA) where: Base-Base interactions energy: -203.463 where: short stacking energy: -78.378 Base-Backbone interact. energy: -0.575 local terms energy: -78.418733 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -11.904 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -275.815491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.815491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.815491 (E_RNA) where: Base-Base interactions energy: -199.230 where: short stacking energy: -81.019 Base-Backbone interact. energy: -0.002 local terms energy: -76.584147 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -10.090 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: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -276.067038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.067038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.067038 (E_RNA) where: Base-Base interactions energy: -200.049 where: short stacking energy: -81.246 Base-Backbone interact. energy: -0.001 local terms energy: -76.017417 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -271.321487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.321487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.321487 (E_RNA) where: Base-Base interactions energy: -194.407 where: short stacking energy: -79.699 Base-Backbone interact. energy: -0.003 local terms energy: -76.911740 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -271.915890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.915890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.915890 (E_RNA) where: Base-Base interactions energy: -198.163 where: short stacking energy: -77.146 Base-Backbone interact. energy: -0.000 local terms energy: -73.753188 where: bonds (distance) C4'-P energy: -8.047 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -263.482719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.482719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.482719 (E_RNA) where: Base-Base interactions energy: -188.822 where: short stacking energy: -78.598 Base-Backbone interact. energy: -0.002 local terms energy: -75.040090 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -146.424047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.424047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.424047 (E_RNA) where: Base-Base interactions energy: -89.111 where: short stacking energy: -35.146 Base-Backbone interact. energy: -0.232 local terms energy: -58.432141 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -252.446940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.446940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.446940 (E_RNA) where: Base-Base interactions energy: -188.406 where: short stacking energy: -74.870 Base-Backbone interact. energy: -0.006 local terms energy: -64.034986 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -161.673959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.673959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.673959 (E_RNA) where: Base-Base interactions energy: -118.284 where: short stacking energy: -42.994 Base-Backbone interact. energy: 1.529 local terms energy: -44.919095 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -8.565 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -281.467840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.467840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.467840 (E_RNA) where: Base-Base interactions energy: -198.411 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.000 local terms energy: -83.056426 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -279.804802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.804802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.804802 (E_RNA) where: Base-Base interactions energy: -204.943 where: short stacking energy: -83.795 Base-Backbone interact. energy: -0.001 local terms energy: -75.182910 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -278.396889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.396889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.396889 (E_RNA) where: Base-Base interactions energy: -200.123 where: short stacking energy: -78.646 Base-Backbone interact. energy: -0.041 local terms energy: -78.232783 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -270.588835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.588835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.588835 (E_RNA) where: Base-Base interactions energy: -198.216 where: short stacking energy: -78.870 Base-Backbone interact. energy: -0.238 local terms energy: -72.659993 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -271.591678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.591678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.591678 (E_RNA) where: Base-Base interactions energy: -199.567 where: short stacking energy: -81.771 Base-Backbone interact. energy: -0.001 local terms energy: -72.077099 where: bonds (distance) C4'-P energy: -9.244 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -272.401923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.401923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.401923 (E_RNA) where: Base-Base interactions energy: -197.873 where: short stacking energy: -80.783 Base-Backbone interact. energy: -0.000 local terms energy: -75.974842 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -264.884573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.884573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.884573 (E_RNA) where: Base-Base interactions energy: -192.542 where: short stacking energy: -79.557 Base-Backbone interact. energy: -0.016 local terms energy: -72.326449 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -255.974275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.974275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.974275 (E_RNA) where: Base-Base interactions energy: -183.387 where: short stacking energy: -73.919 Base-Backbone interact. energy: -0.014 local terms energy: -72.572977 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -153.493861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.493861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.493861 (E_RNA) where: Base-Base interactions energy: -98.491 where: short stacking energy: -40.385 Base-Backbone interact. energy: -0.083 local terms energy: -55.439999 where: bonds (distance) C4'-P energy: -10.469 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -10.082 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: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -157.406392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.406392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.406392 (E_RNA) where: Base-Base interactions energy: -109.145 where: short stacking energy: -43.080 Base-Backbone interact. energy: -0.145 local terms energy: -48.851122 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -280.409300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.409300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.409300 (E_RNA) where: Base-Base interactions energy: -205.051 where: short stacking energy: -79.888 Base-Backbone interact. energy: -0.000 local terms energy: -76.198700 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -277.207233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.207233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.207233 (E_RNA) where: Base-Base interactions energy: -201.401 where: short stacking energy: -77.528 Base-Backbone interact. energy: -0.000 local terms energy: -75.825857 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -13.311 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: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -277.506354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.506354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.506354 (E_RNA) where: Base-Base interactions energy: -201.110 where: short stacking energy: -82.235 Base-Backbone interact. energy: -0.149 local terms energy: -76.466701 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -273.347206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.347206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.347206 (E_RNA) where: Base-Base interactions energy: -196.810 where: short stacking energy: -77.810 Base-Backbone interact. energy: -0.000 local terms energy: -76.536866 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -269.649772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.649772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.649772 (E_RNA) where: Base-Base interactions energy: -194.109 where: short stacking energy: -81.079 Base-Backbone interact. energy: -0.004 local terms energy: -75.706313 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -266.795267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.795267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.795267 (E_RNA) where: Base-Base interactions energy: -193.961 where: short stacking energy: -81.235 Base-Backbone interact. energy: -0.004 local terms energy: -72.830122 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -9.238 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -22.795 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: 198 Temperature: 1.200000 Total energy: -262.827060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.827060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.827060 (E_RNA) where: Base-Base interactions energy: -189.752 where: short stacking energy: -77.768 Base-Backbone interact. energy: -0.900 local terms energy: -72.722202 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -266.304274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.304274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.304274 (E_RNA) where: Base-Base interactions energy: -193.532 where: short stacking energy: -76.285 Base-Backbone interact. energy: 1.294 local terms energy: -74.066890 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -21.246 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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -176.090854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.090854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.090854 (E_RNA) where: Base-Base interactions energy: -123.249 where: short stacking energy: -51.250 Base-Backbone interact. energy: -0.009 local terms energy: -53.000269 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -9.199 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: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -119.001613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.001613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.001613 (E_RNA) where: Base-Base interactions energy: -74.352 where: short stacking energy: -33.600 Base-Backbone interact. energy: -0.231 local terms energy: -44.603331 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -8.870 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -281.109475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.109475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.109475 (E_RNA) where: Base-Base interactions energy: -202.721 where: short stacking energy: -79.714 Base-Backbone interact. energy: -0.000 local terms energy: -78.388257 where: bonds (distance) C4'-P energy: -9.745 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -281.192279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.192279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.192279 (E_RNA) where: Base-Base interactions energy: -202.166 where: short stacking energy: -82.831 Base-Backbone interact. energy: -0.001 local terms energy: -79.228720 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -275.772201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.772201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.772201 (E_RNA) where: Base-Base interactions energy: -196.440 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.041 local terms energy: -80.768487 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -279.458567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.458567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.458567 (E_RNA) where: Base-Base interactions energy: -203.921 where: short stacking energy: -80.793 Base-Backbone interact. energy: -0.001 local terms energy: -75.537085 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -269.056903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.056903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.056903 (E_RNA) where: Base-Base interactions energy: -195.584 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.000 local terms energy: -74.572805 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -13.300 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: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -265.743469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.743469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.743469 (E_RNA) where: Base-Base interactions energy: -188.372 where: short stacking energy: -82.100 Base-Backbone interact. energy: -0.000 local terms energy: -77.959992 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -261.732227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.732227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.732227 (E_RNA) where: Base-Base interactions energy: -185.226 where: short stacking energy: -79.669 Base-Backbone interact. energy: -0.000 local terms energy: -76.894702 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -261.762573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.762573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.762573 (E_RNA) where: Base-Base interactions energy: -189.411 where: short stacking energy: -76.291 Base-Backbone interact. energy: -0.001 local terms energy: -72.746531 where: bonds (distance) C4'-P energy: -8.829 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -12.318 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: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -168.394513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.394513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.394513 (E_RNA) where: Base-Base interactions energy: -109.770 where: short stacking energy: -43.667 Base-Backbone interact. energy: -0.814 local terms energy: -60.343952 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -120.984405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.984405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.984405 (E_RNA) where: Base-Base interactions energy: -76.764 where: short stacking energy: -27.749 Base-Backbone interact. energy: -0.983 local terms energy: -43.236631 where: bonds (distance) C4'-P energy: -9.522 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -2.110 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -286.292233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.292233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.292233 (E_RNA) where: Base-Base interactions energy: -203.867 where: short stacking energy: -83.321 Base-Backbone interact. energy: -0.001 local terms energy: -83.033757 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -279.947823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.947823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.947823 (E_RNA) where: Base-Base interactions energy: -200.101 where: short stacking energy: -82.876 Base-Backbone interact. energy: -0.000 local terms energy: -79.846858 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -280.144572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.144572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.144572 (E_RNA) where: Base-Base interactions energy: -204.080 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.281 local terms energy: -75.783931 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -276.304768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.304768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.304768 (E_RNA) where: Base-Base interactions energy: -197.720 where: short stacking energy: -79.034 Base-Backbone interact. energy: -0.211 local terms energy: -78.373394 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -22.505 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: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -260.686621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.686621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.686621 (E_RNA) where: Base-Base interactions energy: -188.078 where: short stacking energy: -76.817 Base-Backbone interact. energy: -0.000 local terms energy: -72.608669 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -21.447 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -269.047126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.047126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.047126 (E_RNA) where: Base-Base interactions energy: -194.065 where: short stacking energy: -83.168 Base-Backbone interact. energy: -0.011 local terms energy: -76.404992 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -264.982960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.982960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.982960 (E_RNA) where: Base-Base interactions energy: -184.762 where: short stacking energy: -72.969 Base-Backbone interact. energy: -0.613 local terms energy: -79.811133 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -260.921447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.921447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.921447 (E_RNA) where: Base-Base interactions energy: -193.179 where: short stacking energy: -78.868 Base-Backbone interact. energy: -0.054 local terms energy: -67.688551 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -10.156 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -10.483 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: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -178.250134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.250134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.250134 (E_RNA) where: Base-Base interactions energy: -121.816 where: short stacking energy: -45.133 Base-Backbone interact. energy: -0.160 local terms energy: -61.364510 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -10.584 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -102.684172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.684172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.684172 (E_RNA) where: Base-Base interactions energy: -58.241 where: short stacking energy: -27.379 Base-Backbone interact. energy: -0.167 local terms energy: -44.593413 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -279.596009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.596009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.596009 (E_RNA) where: Base-Base interactions energy: -197.851 where: short stacking energy: -78.505 Base-Backbone interact. energy: -0.122 local terms energy: -81.623327 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -22.195 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: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -282.254712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.254712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.254712 (E_RNA) where: Base-Base interactions energy: -203.715 where: short stacking energy: -83.125 Base-Backbone interact. energy: -0.000 local terms energy: -78.803766 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -278.498513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.498513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.498513 (E_RNA) where: Base-Base interactions energy: -200.757 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.000 local terms energy: -78.007375 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -13.431 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: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -275.849130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.849130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.849130 (E_RNA) where: Base-Base interactions energy: -197.814 where: short stacking energy: -78.336 Base-Backbone interact. energy: -0.000 local terms energy: -78.035077 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -266.279030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.279030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.279030 (E_RNA) where: Base-Base interactions energy: -195.241 where: short stacking energy: -77.886 Base-Backbone interact. energy: -0.019 local terms energy: -71.019515 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -260.986679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.986679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.986679 (E_RNA) where: Base-Base interactions energy: -190.159 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.160 local terms energy: -70.667556 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -266.082692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.082692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.082692 (E_RNA) where: Base-Base interactions energy: -192.674 where: short stacking energy: -79.230 Base-Backbone interact. energy: -0.412 local terms energy: -73.345622 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -255.806271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.806271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.806271 (E_RNA) where: Base-Base interactions energy: -187.843 where: short stacking energy: -71.575 Base-Backbone interact. energy: -0.000 local terms energy: -67.962490 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -22.611 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -178.846741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.846741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.846741 (E_RNA) where: Base-Base interactions energy: -127.919 where: short stacking energy: -50.461 Base-Backbone interact. energy: -0.865 local terms energy: -50.062833 where: bonds (distance) C4'-P energy: -7.874 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -9.272 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: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -92.328435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.328435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.328435 (E_RNA) where: Base-Base interactions energy: -43.406 where: short stacking energy: -22.296 Base-Backbone interact. energy: 2.500 local terms energy: -51.422622 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -283.393158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.393158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.393158 (E_RNA) where: Base-Base interactions energy: -203.349 where: short stacking energy: -81.009 Base-Backbone interact. energy: -0.156 local terms energy: -79.888615 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -277.213299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.213299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.213299 (E_RNA) where: Base-Base interactions energy: -199.123 where: short stacking energy: -81.230 Base-Backbone interact. energy: -0.000 local terms energy: -78.090588 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -20.832 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -274.230412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.230412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.230412 (E_RNA) where: Base-Base interactions energy: -191.674 where: short stacking energy: -79.993 Base-Backbone interact. energy: -0.029 local terms energy: -83.266481 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -273.547510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.547510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.547510 (E_RNA) where: Base-Base interactions energy: -193.428 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.211 local terms energy: -79.908641 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -21.942 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: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -276.197102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.197102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.197102 (E_RNA) where: Base-Base interactions energy: -200.316 where: short stacking energy: -82.399 Base-Backbone interact. energy: -0.001 local terms energy: -75.880076 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -259.949987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.949987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.949987 (E_RNA) where: Base-Base interactions energy: -191.315 where: short stacking energy: -73.913 Base-Backbone interact. energy: -0.001 local terms energy: -70.259172 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -20.713 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: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -261.725615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.725615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.725615 (E_RNA) where: Base-Base interactions energy: -189.664 where: short stacking energy: -74.695 Base-Backbone interact. energy: -0.043 local terms energy: -72.018813 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -9.494 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -255.244400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.244400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.244400 (E_RNA) where: Base-Base interactions energy: -187.031 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.043 local terms energy: -68.170754 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -209.524963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.524963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.524963 (E_RNA) where: Base-Base interactions energy: -153.533 where: short stacking energy: -61.260 Base-Backbone interact. energy: -0.100 local terms energy: -57.371400 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -8.730 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -85.993245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.993245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.993245 (E_RNA) where: Base-Base interactions energy: -50.154 where: short stacking energy: -18.660 Base-Backbone interact. energy: 0.803 local terms energy: -36.642319 where: bonds (distance) C4'-P energy: -9.000 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -7.069 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: 0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -281.211504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.211504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.211504 (E_RNA) where: Base-Base interactions energy: -200.595 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.000 local terms energy: -80.616813 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -278.805012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.805012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.805012 (E_RNA) where: Base-Base interactions energy: -199.777 where: short stacking energy: -81.645 Base-Backbone interact. energy: -0.307 local terms energy: -79.686588 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -11.726 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: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -273.600242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.600242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.600242 (E_RNA) where: Base-Base interactions energy: -201.236 where: short stacking energy: -81.262 Base-Backbone interact. energy: -0.216 local terms energy: -72.148380 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -9.115 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -274.877160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.877160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.877160 (E_RNA) where: Base-Base interactions energy: -196.378 where: short stacking energy: -79.014 Base-Backbone interact. energy: -0.001 local terms energy: -78.497473 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -10.857 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -271.305916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.305916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.305916 (E_RNA) where: Base-Base interactions energy: -197.791 where: short stacking energy: -79.288 Base-Backbone interact. energy: -0.413 local terms energy: -75.262913 where: bonds (distance) C4'-P energy: -9.732 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -271.922155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.922155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.922155 (E_RNA) where: Base-Base interactions energy: -190.391 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.156 local terms energy: -81.788893 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -261.673247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.673247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.673247 (E_RNA) where: Base-Base interactions energy: -186.783 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.005 local terms energy: -75.570582 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -256.244273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.244273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.244273 (E_RNA) where: Base-Base interactions energy: -180.960 where: short stacking energy: -71.085 Base-Backbone interact. energy: -0.000 local terms energy: -75.283624 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -18.525 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -258.755049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.755049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.755049 (E_RNA) where: Base-Base interactions energy: -187.928 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.000 local terms energy: -71.292397 where: bonds (distance) C4'-P energy: -7.902 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -75.497970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.497970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.497970 (E_RNA) where: Base-Base interactions energy: -29.254 where: short stacking energy: -17.530 Base-Backbone interact. energy: 0.298 local terms energy: -46.850740 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -281.435639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.435639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.435639 (E_RNA) where: Base-Base interactions energy: -205.740 where: short stacking energy: -84.721 Base-Backbone interact. energy: -0.290 local terms energy: -75.406135 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -279.749278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.749278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.749278 (E_RNA) where: Base-Base interactions energy: -206.243 where: short stacking energy: -82.998 Base-Backbone interact. energy: -0.000 local terms energy: -73.506010 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -278.800336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.800336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.800336 (E_RNA) where: Base-Base interactions energy: -200.578 where: short stacking energy: -83.309 Base-Backbone interact. energy: -0.000 local terms energy: -78.222109 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -22.966 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: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -273.415480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.415480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.415480 (E_RNA) where: Base-Base interactions energy: -195.882 where: short stacking energy: -82.980 Base-Backbone interact. energy: -0.000 local terms energy: -77.895086 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -266.656258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.656258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.656258 (E_RNA) where: Base-Base interactions energy: -192.791 where: short stacking energy: -81.070 Base-Backbone interact. energy: -0.790 local terms energy: -73.075245 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -20.803 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: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -269.665644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.665644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.665644 (E_RNA) where: Base-Base interactions energy: -198.549 where: short stacking energy: -77.321 Base-Backbone interact. energy: -0.671 local terms energy: -70.446022 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -10.328 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -262.234177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.234177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.234177 (E_RNA) where: Base-Base interactions energy: -195.649 where: short stacking energy: -78.263 Base-Backbone interact. energy: -0.281 local terms energy: -66.304248 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -18.915 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -252.189438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.189438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.189438 (E_RNA) where: Base-Base interactions energy: -182.407 where: short stacking energy: -72.230 Base-Backbone interact. energy: 1.254 local terms energy: -71.035678 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -256.949112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.949112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.949112 (E_RNA) where: Base-Base interactions energy: -189.468 where: short stacking energy: -79.643 Base-Backbone interact. energy: -0.001 local terms energy: -68.250173 where: bonds (distance) C4'-P energy: -7.633 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -71.532549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.532549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.532549 (E_RNA) where: Base-Base interactions energy: -25.857 where: short stacking energy: -15.145 Base-Backbone interact. energy: -0.914 local terms energy: -44.851618 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -5.992 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: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -286.336286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.336286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.336286 (E_RNA) where: Base-Base interactions energy: -204.922 where: short stacking energy: -82.325 Base-Backbone interact. energy: -0.001 local terms energy: -81.412794 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -277.303624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.303624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.303624 (E_RNA) where: Base-Base interactions energy: -200.326 where: short stacking energy: -81.528 Base-Backbone interact. energy: -0.119 local terms energy: -76.858964 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -22.838 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -281.786997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.786997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.786997 (E_RNA) where: Base-Base interactions energy: -203.541 where: short stacking energy: -82.722 Base-Backbone interact. energy: -0.001 local terms energy: -78.394388 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -273.495869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.495869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.495869 (E_RNA) where: Base-Base interactions energy: -196.293 where: short stacking energy: -77.760 Base-Backbone interact. energy: -0.000 local terms energy: -77.202715 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -268.532293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.532293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.532293 (E_RNA) where: Base-Base interactions energy: -198.810 where: short stacking energy: -79.098 Base-Backbone interact. energy: -0.167 local terms energy: -69.945578 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -269.293149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.293149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.293149 (E_RNA) where: Base-Base interactions energy: -192.995 where: short stacking energy: -77.683 Base-Backbone interact. energy: -0.844 local terms energy: -75.655280 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -264.051404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.051404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.051404 (E_RNA) where: Base-Base interactions energy: -192.939 where: short stacking energy: -76.997 Base-Backbone interact. energy: -0.534 local terms energy: -71.659529 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -257.388345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.388345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.388345 (E_RNA) where: Base-Base interactions energy: -185.383 where: short stacking energy: -76.075 Base-Backbone interact. energy: -0.000 local terms energy: -72.334430 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -261.410891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.410891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.410891 (E_RNA) where: Base-Base interactions energy: -194.213 where: short stacking energy: -77.204 Base-Backbone interact. energy: -0.005 local terms energy: -67.192918 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -78.043952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.043952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.043952 (E_RNA) where: Base-Base interactions energy: -30.926 where: short stacking energy: -17.841 Base-Backbone interact. energy: -0.209 local terms energy: -49.118224 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -2.981 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: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -281.566980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.566980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.566980 (E_RNA) where: Base-Base interactions energy: -203.285 where: short stacking energy: -83.071 Base-Backbone interact. energy: -0.074 local terms energy: -78.207892 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -20.032 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: 206 Temperature: 0.950000 Total energy: -282.156231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.156231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.156231 (E_RNA) where: Base-Base interactions energy: -201.438 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.000 local terms energy: -80.718450 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -273.825751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.825751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.825751 (E_RNA) where: Base-Base interactions energy: -194.377 where: short stacking energy: -82.255 Base-Backbone interact. energy: -0.042 local terms energy: -79.420029 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -272.667109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.667109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.667109 (E_RNA) where: Base-Base interactions energy: -196.530 where: short stacking energy: -81.943 Base-Backbone interact. energy: -0.002 local terms energy: -76.135992 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -22.260 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -272.990894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.990894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.990894 (E_RNA) where: Base-Base interactions energy: -201.233 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.002 local terms energy: -71.755935 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -269.389107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.389107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.389107 (E_RNA) where: Base-Base interactions energy: -194.596 where: short stacking energy: -75.974 Base-Backbone interact. energy: -0.291 local terms energy: -74.501420 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -272.555499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.555499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.555499 (E_RNA) where: Base-Base interactions energy: -198.987 where: short stacking energy: -82.463 Base-Backbone interact. energy: -0.000 local terms energy: -73.892759 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -259.415319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.415319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.415319 (E_RNA) where: Base-Base interactions energy: -186.411 where: short stacking energy: -76.150 Base-Backbone interact. energy: -0.000 local terms energy: -73.003639 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -20.113 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: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -251.797229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.797229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.797229 (E_RNA) where: Base-Base interactions energy: -185.916 where: short stacking energy: -73.148 Base-Backbone interact. energy: -0.575 local terms energy: -65.387352 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -88.716308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.716308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.716308 (E_RNA) where: Base-Base interactions energy: -53.757 where: short stacking energy: -25.250 Base-Backbone interact. energy: -0.193 local terms energy: -34.765558 where: bonds (distance) C4'-P energy: -8.329 bonds (distance) P-C4' energy: -9.641 flat angles C4'-P-C4' energy: -10.048 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -281.636202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.636202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.636202 (E_RNA) where: Base-Base interactions energy: -202.558 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.041 local terms energy: -79.036665 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -11.473 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -278.480711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.480711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.480711 (E_RNA) where: Base-Base interactions energy: -205.121 where: short stacking energy: -82.373 Base-Backbone interact. energy: -0.004 local terms energy: -73.668823 where: bonds (distance) C4'-P energy: -8.661 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -278.093427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.093427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.093427 (E_RNA) where: Base-Base interactions energy: -195.829 where: short stacking energy: -79.978 Base-Backbone interact. energy: -0.000 local terms energy: -82.264471 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -266.579009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.579009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.579009 (E_RNA) where: Base-Base interactions energy: -193.766 where: short stacking energy: -80.929 Base-Backbone interact. energy: -0.493 local terms energy: -72.319401 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -10.099 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -21.752 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -267.636607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.636607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.636607 (E_RNA) where: Base-Base interactions energy: -189.576 where: short stacking energy: -75.610 Base-Backbone interact. energy: -0.001 local terms energy: -78.060171 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -271.794530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.794530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.794530 (E_RNA) where: Base-Base interactions energy: -195.915 where: short stacking energy: -78.946 Base-Backbone interact. energy: -0.000 local terms energy: -78.114870 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -259.212243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.212243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.212243 (E_RNA) where: Base-Base interactions energy: -183.910 where: short stacking energy: -75.017 Base-Backbone interact. energy: -0.025 local terms energy: -75.277691 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -255.317828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.317828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.317828 (E_RNA) where: Base-Base interactions energy: -188.978 where: short stacking energy: -75.687 Base-Backbone interact. energy: -0.001 local terms energy: -68.469270 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -263.106723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.106723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.106723 (E_RNA) where: Base-Base interactions energy: -192.957 where: short stacking energy: -78.501 Base-Backbone interact. energy: -0.341 local terms energy: -69.809236 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -24.504 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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -96.738152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.738152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.738152 (E_RNA) where: Base-Base interactions energy: -50.743 where: short stacking energy: -22.700 Base-Backbone interact. energy: -0.351 local terms energy: -46.354115 where: bonds (distance) C4'-P energy: -4.727 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -278.148676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.148676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.148676 (E_RNA) where: Base-Base interactions energy: -197.911 where: short stacking energy: -79.434 Base-Backbone interact. energy: -0.606 local terms energy: -79.631485 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -285.051591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.051591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.051591 (E_RNA) where: Base-Base interactions energy: -203.114 where: short stacking energy: -78.944 Base-Backbone interact. energy: -0.001 local terms energy: -82.446408 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -279.867281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.867281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.867281 (E_RNA) where: Base-Base interactions energy: -200.159 where: short stacking energy: -84.182 Base-Backbone interact. energy: -0.628 local terms energy: -79.079643 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -275.112484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.112484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.112484 (E_RNA) where: Base-Base interactions energy: -203.553 where: short stacking energy: -82.323 Base-Backbone interact. energy: -0.001 local terms energy: -71.558602 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -262.301713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.301713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.301713 (E_RNA) where: Base-Base interactions energy: -194.556 where: short stacking energy: -75.761 Base-Backbone interact. energy: -0.002 local terms energy: -67.743136 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -10.336 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -20.771 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -274.095321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.095321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.095321 (E_RNA) where: Base-Base interactions energy: -191.754 where: short stacking energy: -77.875 Base-Backbone interact. energy: -0.574 local terms energy: -81.767349 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -22.846 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: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -260.485039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.485039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.485039 (E_RNA) where: Base-Base interactions energy: -192.236 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.223 local terms energy: -68.384022 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -261.646873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.646873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.646873 (E_RNA) where: Base-Base interactions energy: -189.178 where: short stacking energy: -79.373 Base-Backbone interact. energy: -0.001 local terms energy: -73.539963 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -248.314446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.314446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.314446 (E_RNA) where: Base-Base interactions energy: -182.256 where: short stacking energy: -75.648 Base-Backbone interact. energy: -0.000 local terms energy: -66.057853 where: bonds (distance) C4'-P energy: -7.737 bonds (distance) P-C4' energy: -12.196 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -72.835848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.835848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.835848 (E_RNA) where: Base-Base interactions energy: -34.652 where: short stacking energy: -10.498 Base-Backbone interact. energy: 0.305 local terms energy: -39.541930 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: 8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -282.610642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.610642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.610642 (E_RNA) where: Base-Base interactions energy: -201.322 where: short stacking energy: -80.482 Base-Backbone interact. energy: -0.122 local terms energy: -81.167511 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -22.981 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: 209 Temperature: 0.950000 Total energy: -278.002516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.002516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.002516 (E_RNA) where: Base-Base interactions energy: -198.025 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.041 local terms energy: -79.983331 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -276.800390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.800390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.800390 (E_RNA) where: Base-Base interactions energy: -197.402 where: short stacking energy: -81.890 Base-Backbone interact. energy: -0.002 local terms energy: -80.318714 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -11.199 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: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -267.899162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.899162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.899162 (E_RNA) where: Base-Base interactions energy: -188.786 where: short stacking energy: -77.227 Base-Backbone interact. energy: -0.313 local terms energy: -78.799473 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -270.245206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.245206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.245206 (E_RNA) where: Base-Base interactions energy: -197.929 where: short stacking energy: -79.824 Base-Backbone interact. energy: -0.000 local terms energy: -73.152860 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -264.819480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.819480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.819480 (E_RNA) where: Base-Base interactions energy: -192.397 where: short stacking energy: -80.873 Base-Backbone interact. energy: -0.000 local terms energy: -72.831083 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -264.314747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.314747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.314747 (E_RNA) where: Base-Base interactions energy: -194.942 where: short stacking energy: -78.083 Base-Backbone interact. energy: -0.001 local terms energy: -71.112475 where: bonds (distance) C4'-P energy: -9.802 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -253.472201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.472201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.472201 (E_RNA) where: Base-Base interactions energy: -189.332 where: short stacking energy: -78.584 Base-Backbone interact. energy: -0.001 local terms energy: -68.363589 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -257.118715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.118715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.118715 (E_RNA) where: Base-Base interactions energy: -183.714 where: short stacking energy: -77.196 Base-Backbone interact. energy: -0.000 local terms energy: -73.408041 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -86.045974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.045974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.045974 (E_RNA) where: Base-Base interactions energy: -33.536 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.380 local terms energy: -52.586434 where: bonds (distance) C4'-P energy: -9.032 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -8.596 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: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -277.415845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.415845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.415845 (E_RNA) where: Base-Base interactions energy: -197.461 where: short stacking energy: -81.054 Base-Backbone interact. energy: -0.157 local terms energy: -79.797376 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -7.777 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: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -280.237564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.237564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.237564 (E_RNA) where: Base-Base interactions energy: -200.003 where: short stacking energy: -82.771 Base-Backbone interact. energy: -1.403 local terms energy: -78.831698 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -23.746 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: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -275.524034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.524034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.524034 (E_RNA) where: Base-Base interactions energy: -199.835 where: short stacking energy: -81.528 Base-Backbone interact. energy: -0.587 local terms energy: -75.102235 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -274.547619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.547619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.547619 (E_RNA) where: Base-Base interactions energy: -199.484 where: short stacking energy: -81.159 Base-Backbone interact. energy: -0.000 local terms energy: -75.555562 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -272.061637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.061637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.061637 (E_RNA) where: Base-Base interactions energy: -195.623 where: short stacking energy: -78.255 Base-Backbone interact. energy: -0.721 local terms energy: -76.363398 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -267.460179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.460179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.460179 (E_RNA) where: Base-Base interactions energy: -193.586 where: short stacking energy: -80.806 Base-Backbone interact. energy: -0.000 local terms energy: -73.873455 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -253.973533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.973533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.973533 (E_RNA) where: Base-Base interactions energy: -182.429 where: short stacking energy: -73.996 Base-Backbone interact. energy: -0.007 local terms energy: -72.134875 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -10.849 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: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -256.235288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.235288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.235288 (E_RNA) where: Base-Base interactions energy: -194.461 where: short stacking energy: -76.734 Base-Backbone interact. energy: -0.000 local terms energy: -61.829401 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -224.961019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.961019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.961019 (E_RNA) where: Base-Base interactions energy: -157.082 where: short stacking energy: -68.324 Base-Backbone interact. energy: -0.207 local terms energy: -69.535159 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -125.292389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.292389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.292389 (E_RNA) where: Base-Base interactions energy: -81.258 where: short stacking energy: -23.257 Base-Backbone interact. energy: 2.666 local terms energy: -47.486607 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -10.489 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -282.672760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.672760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.672760 (E_RNA) where: Base-Base interactions energy: -199.815 where: short stacking energy: -80.642 Base-Backbone interact. energy: -0.205 local terms energy: -82.652342 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -22.551 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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -278.626531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.626531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.626531 (E_RNA) where: Base-Base interactions energy: -198.030 where: short stacking energy: -78.951 Base-Backbone interact. energy: -0.211 local terms energy: -80.388092 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -280.970207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.970207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.970207 (E_RNA) where: Base-Base interactions energy: -202.126 where: short stacking energy: -84.355 Base-Backbone interact. energy: -1.051 local terms energy: -77.793220 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -272.767604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.767604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.767604 (E_RNA) where: Base-Base interactions energy: -201.059 where: short stacking energy: -81.399 Base-Backbone interact. energy: -0.025 local terms energy: -71.682862 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -268.529970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.529970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.529970 (E_RNA) where: Base-Base interactions energy: -193.067 where: short stacking energy: -79.047 Base-Backbone interact. energy: -0.172 local terms energy: -75.291156 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -272.190866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.190866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.190866 (E_RNA) where: Base-Base interactions energy: -195.627 where: short stacking energy: -80.407 Base-Backbone interact. energy: -0.000 local terms energy: -76.594044 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -262.902081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.902081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.902081 (E_RNA) where: Base-Base interactions energy: -191.989 where: short stacking energy: -81.083 Base-Backbone interact. energy: -0.172 local terms energy: -70.740313 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -9.945 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: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -224.930638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.930638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.930638 (E_RNA) where: Base-Base interactions energy: -150.964 where: short stacking energy: -61.611 Base-Backbone interact. energy: 0.028 local terms energy: -73.994658 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -17.801 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -263.953682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.953682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.953682 (E_RNA) where: Base-Base interactions energy: -193.480 where: short stacking energy: -79.519 Base-Backbone interact. energy: -0.041 local terms energy: -70.614138 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -79.270658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.270658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.270658 (E_RNA) where: Base-Base interactions energy: -30.874 where: short stacking energy: -19.397 Base-Backbone interact. energy: -0.432 local terms energy: -50.577326 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: 2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -280.711464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.711464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.711464 (E_RNA) where: Base-Base interactions energy: -199.884 where: short stacking energy: -82.592 Base-Backbone interact. energy: -0.009 local terms energy: -81.240404 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -279.184521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.184521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.184521 (E_RNA) where: Base-Base interactions energy: -201.006 where: short stacking energy: -83.664 Base-Backbone interact. energy: -0.215 local terms energy: -77.963109 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -272.470965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.470965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.470965 (E_RNA) where: Base-Base interactions energy: -190.711 where: short stacking energy: -76.650 Base-Backbone interact. energy: -0.004 local terms energy: -81.755181 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -279.680918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.680918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.680918 (E_RNA) where: Base-Base interactions energy: -200.322 where: short stacking energy: -84.436 Base-Backbone interact. energy: -0.041 local terms energy: -79.544707 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -271.662933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.662933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.662933 (E_RNA) where: Base-Base interactions energy: -194.848 where: short stacking energy: -74.611 Base-Backbone interact. energy: -0.000 local terms energy: -77.762765 where: bonds (distance) C4'-P energy: -7.990 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -237.408624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.408624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.408624 (E_RNA) where: Base-Base interactions energy: -167.018 where: short stacking energy: -69.211 Base-Backbone interact. energy: 0.094 local terms energy: -70.483884 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -263.913115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.913115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.913115 (E_RNA) where: Base-Base interactions energy: -189.004 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.000 local terms energy: -74.925438 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -11.220 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -251.742640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.742640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.742640 (E_RNA) where: Base-Base interactions energy: -184.169 where: short stacking energy: -77.290 Base-Backbone interact. energy: -0.001 local terms energy: -69.158511 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -251.107355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.107355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.107355 (E_RNA) where: Base-Base interactions energy: -180.208 where: short stacking energy: -71.759 Base-Backbone interact. energy: -0.002 local terms energy: -70.897065 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -20.271 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -74.330041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.330041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.330041 (E_RNA) where: Base-Base interactions energy: -36.063 where: short stacking energy: -18.457 Base-Backbone interact. energy: -0.950 local terms energy: -37.317578 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -3.739 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: 5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -283.494705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.494705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.494705 (E_RNA) where: Base-Base interactions energy: -201.366 where: short stacking energy: -79.555 Base-Backbone interact. energy: -0.002 local terms energy: -82.126665 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -276.044234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.044234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.044234 (E_RNA) where: Base-Base interactions energy: -198.987 where: short stacking energy: -80.302 Base-Backbone interact. energy: -0.011 local terms energy: -77.046366 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -275.616853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.616853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.616853 (E_RNA) where: Base-Base interactions energy: -200.293 where: short stacking energy: -78.873 Base-Backbone interact. energy: -0.000 local terms energy: -75.323349 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -274.986325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.986325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.986325 (E_RNA) where: Base-Base interactions energy: -196.445 where: short stacking energy: -81.040 Base-Backbone interact. energy: -0.305 local terms energy: -78.236625 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -273.408464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.408464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.408464 (E_RNA) where: Base-Base interactions energy: -193.700 where: short stacking energy: -80.819 Base-Backbone interact. energy: -0.001 local terms energy: -79.707760 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -21.630 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: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -265.357484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.357484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.357484 (E_RNA) where: Base-Base interactions energy: -196.580 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.000 local terms energy: -70.105637 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -257.875318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.875318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.875318 (E_RNA) where: Base-Base interactions energy: -186.162 where: short stacking energy: -75.159 Base-Backbone interact. energy: -0.057 local terms energy: -73.213650 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -262.801239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.801239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.801239 (E_RNA) where: Base-Base interactions energy: -188.027 where: short stacking energy: -77.996 Base-Backbone interact. energy: -0.000 local terms energy: -74.773492 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -21.395 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: 213 Temperature: 1.300000 Total energy: -256.319327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.319327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.319327 (E_RNA) where: Base-Base interactions energy: -191.460 where: short stacking energy: -78.743 Base-Backbone interact. energy: -0.000 local terms energy: -64.907498 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -8.804 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -79.193343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.193343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.193343 (E_RNA) where: Base-Base interactions energy: -35.808 where: short stacking energy: -24.137 Base-Backbone interact. energy: 0.415 local terms energy: -43.859780 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: 0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -281.317174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.317174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.317174 (E_RNA) where: Base-Base interactions energy: -205.385 where: short stacking energy: -83.762 Base-Backbone interact. energy: -0.000 local terms energy: -76.480785 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -8.365 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: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -279.105579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.105579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.105579 (E_RNA) where: Base-Base interactions energy: -195.277 where: short stacking energy: -78.281 Base-Backbone interact. energy: -0.412 local terms energy: -83.416784 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -12.691 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -278.164779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.164779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.164779 (E_RNA) where: Base-Base interactions energy: -200.850 where: short stacking energy: -83.841 Base-Backbone interact. energy: -0.004 local terms energy: -77.867365 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -272.925901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.925901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.925901 (E_RNA) where: Base-Base interactions energy: -198.960 where: short stacking energy: -83.825 Base-Backbone interact. energy: -0.001 local terms energy: -73.965574 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -11.003 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: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -272.005715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.005715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.005715 (E_RNA) where: Base-Base interactions energy: -192.279 where: short stacking energy: -80.776 Base-Backbone interact. energy: -0.003 local terms energy: -79.724211 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -22.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -269.443381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.443381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.443381 (E_RNA) where: Base-Base interactions energy: -198.125 where: short stacking energy: -78.547 Base-Backbone interact. energy: -0.041 local terms energy: -71.277957 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -9.627 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: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -267.360054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.360054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.360054 (E_RNA) where: Base-Base interactions energy: -186.983 where: short stacking energy: -79.033 Base-Backbone interact. energy: -0.161 local terms energy: -80.216129 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -21.718 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -263.120594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.120594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.120594 (E_RNA) where: Base-Base interactions energy: -188.868 where: short stacking energy: -74.062 Base-Backbone interact. energy: -0.086 local terms energy: -74.166981 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -229.480054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.480054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.480054 (E_RNA) where: Base-Base interactions energy: -162.545 where: short stacking energy: -63.533 Base-Backbone interact. energy: -0.044 local terms energy: -67.479482 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -71.795364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.795364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.795364 (E_RNA) where: Base-Base interactions energy: -24.940 where: short stacking energy: -24.940 Base-Backbone interact. energy: 1.252 local terms energy: -49.001363 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -287.419645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.419645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.419645 (E_RNA) where: Base-Base interactions energy: -204.725 where: short stacking energy: -83.834 Base-Backbone interact. energy: -0.166 local terms energy: -82.840420 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -278.691859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.691859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.691859 (E_RNA) where: Base-Base interactions energy: -201.145 where: short stacking energy: -81.946 Base-Backbone interact. energy: -0.000 local terms energy: -80.742994 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -13.969 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: 3.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -273.955081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.955081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.955081 (E_RNA) where: Base-Base interactions energy: -195.667 where: short stacking energy: -80.294 Base-Backbone interact. energy: -0.001 local terms energy: -78.287051 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -13.387 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: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -271.903135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.903135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.903135 (E_RNA) where: Base-Base interactions energy: -193.325 where: short stacking energy: -79.969 Base-Backbone interact. energy: -0.000 local terms energy: -78.578140 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -268.983207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.983207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.983207 (E_RNA) where: Base-Base interactions energy: -193.230 where: short stacking energy: -75.974 Base-Backbone interact. energy: -0.002 local terms energy: -75.750980 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -22.438 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -265.277587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.277587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.277587 (E_RNA) where: Base-Base interactions energy: -193.869 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.000 local terms energy: -71.408615 where: bonds (distance) C4'-P energy: -8.677 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -13.546 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -264.280195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.280195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.280195 (E_RNA) where: Base-Base interactions energy: -192.286 where: short stacking energy: -79.390 Base-Backbone interact. energy: -0.000 local terms energy: -71.993787 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -228.231697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.231697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.231697 (E_RNA) where: Base-Base interactions energy: -161.739 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.174 local terms energy: -66.911151 where: bonds (distance) C4'-P energy: -10.113 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -258.178850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.178850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.178850 (E_RNA) where: Base-Base interactions energy: -194.243 where: short stacking energy: -78.416 Base-Backbone interact. energy: -0.003 local terms energy: -63.932836 where: bonds (distance) C4'-P energy: -7.297 bonds (distance) P-C4' energy: -10.572 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -73.404796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.404796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.404796 (E_RNA) where: Base-Base interactions energy: -27.863 where: short stacking energy: -21.642 Base-Backbone interact. energy: -0.039 local terms energy: -45.559640 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -1.829 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: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -282.912564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.912564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.912564 (E_RNA) where: Base-Base interactions energy: -198.493 where: short stacking energy: -83.794 Base-Backbone interact. energy: -0.000 local terms energy: -85.166851 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -279.633509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.633509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.633509 (E_RNA) where: Base-Base interactions energy: -202.729 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.575 local terms energy: -76.329916 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -275.550541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.550541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.550541 (E_RNA) where: Base-Base interactions energy: -192.572 where: short stacking energy: -77.806 Base-Backbone interact. energy: -0.001 local terms energy: -83.627540 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -277.742734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.742734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.742734 (E_RNA) where: Base-Base interactions energy: -200.679 where: short stacking energy: -84.938 Base-Backbone interact. energy: -0.000 local terms energy: -77.111981 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -270.321910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.321910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.321910 (E_RNA) where: Base-Base interactions energy: -193.295 where: short stacking energy: -75.931 Base-Backbone interact. energy: -0.041 local terms energy: -76.986124 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -20.995 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -266.911781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.911781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.911781 (E_RNA) where: Base-Base interactions energy: -191.745 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.122 local terms energy: -75.153384 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -258.351612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.351612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.351612 (E_RNA) where: Base-Base interactions energy: -187.404 where: short stacking energy: -79.609 Base-Backbone interact. energy: -0.001 local terms energy: -71.059441 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -263.645850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.645850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.645850 (E_RNA) where: Base-Base interactions energy: -184.338 where: short stacking energy: -76.460 Base-Backbone interact. energy: -0.281 local terms energy: -79.027343 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -23.037 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -256.402367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.402367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.402367 (E_RNA) where: Base-Base interactions energy: -189.183 where: short stacking energy: -77.114 Base-Backbone interact. energy: -0.002 local terms energy: -67.216621 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -6.277 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -20.824 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -74.620854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.620854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.620854 (E_RNA) where: Base-Base interactions energy: -24.639 where: short stacking energy: -24.639 Base-Backbone interact. energy: -0.362 local terms energy: -51.385331 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -2.573 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -280.220593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.220593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.220593 (E_RNA) where: Base-Base interactions energy: -204.501 where: short stacking energy: -81.057 Base-Backbone interact. energy: -0.148 local terms energy: -76.236039 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -281.017535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.017535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.017535 (E_RNA) where: Base-Base interactions energy: -197.609 where: short stacking energy: -80.254 Base-Backbone interact. energy: -0.042 local terms energy: -84.004424 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -277.120993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.120993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.120993 (E_RNA) where: Base-Base interactions energy: -197.993 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.279 local terms energy: -81.037071 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -274.562348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.562348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.562348 (E_RNA) where: Base-Base interactions energy: -196.143 where: short stacking energy: -81.808 Base-Backbone interact. energy: -0.000 local terms energy: -78.504823 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -10.641 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: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -277.370335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.370335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.370335 (E_RNA) where: Base-Base interactions energy: -199.252 where: short stacking energy: -78.241 Base-Backbone interact. energy: -0.000 local terms energy: -78.118223 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -21.340 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: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -268.484507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.484507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.484507 (E_RNA) where: Base-Base interactions energy: -194.646 where: short stacking energy: -77.337 Base-Backbone interact. energy: -0.000 local terms energy: -73.838200 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -264.484418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.484418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.484418 (E_RNA) where: Base-Base interactions energy: -186.451 where: short stacking energy: -70.981 Base-Backbone interact. energy: -0.000 local terms energy: -78.033053 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -9.511 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: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -254.024899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.024899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.024899 (E_RNA) where: Base-Base interactions energy: -182.527 where: short stacking energy: -64.976 Base-Backbone interact. energy: -0.001 local terms energy: -71.496900 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -255.950246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.950246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.950246 (E_RNA) where: Base-Base interactions energy: -190.592 where: short stacking energy: -76.221 Base-Backbone interact. energy: -0.042 local terms energy: -65.396140 where: bonds (distance) C4'-P energy: -7.778 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -69.222033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.222033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.222033 (E_RNA) where: Base-Base interactions energy: -26.194 where: short stacking energy: -26.134 Base-Backbone interact. energy: 0.734 local terms energy: -43.761539 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -8.320 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -280.177811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.177811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.177811 (E_RNA) where: Base-Base interactions energy: -199.160 where: short stacking energy: -83.210 Base-Backbone interact. energy: -0.001 local terms energy: -81.954305 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -274.260831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.260831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.260831 (E_RNA) where: Base-Base interactions energy: -196.518 where: short stacking energy: -76.737 Base-Backbone interact. energy: -0.000 local terms energy: -77.742597 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -12.025 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: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -271.081979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.081979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.081979 (E_RNA) where: Base-Base interactions energy: -198.507 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.000 local terms energy: -73.502038 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -267.275323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.275323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.275323 (E_RNA) where: Base-Base interactions energy: -191.182 where: short stacking energy: -72.599 Base-Backbone interact. energy: -0.027 local terms energy: -76.066317 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -12.179 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -270.432970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.432970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.432970 (E_RNA) where: Base-Base interactions energy: -192.099 where: short stacking energy: -80.417 Base-Backbone interact. energy: -0.001 local terms energy: -78.333180 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -265.842512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.842512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.842512 (E_RNA) where: Base-Base interactions energy: -192.366 where: short stacking energy: -79.749 Base-Backbone interact. energy: -0.486 local terms energy: -73.016234 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -267.428993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.428993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.428993 (E_RNA) where: Base-Base interactions energy: -192.600 where: short stacking energy: -79.636 Base-Backbone interact. energy: -0.000 local terms energy: -74.828904 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -12.967 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -254.275575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.275575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.275575 (E_RNA) where: Base-Base interactions energy: -186.087 where: short stacking energy: -73.064 Base-Backbone interact. energy: -0.000 local terms energy: -68.188149 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -257.952580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.952580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.952580 (E_RNA) where: Base-Base interactions energy: -187.403 where: short stacking energy: -77.270 Base-Backbone interact. energy: -0.212 local terms energy: -71.673816 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -79.634712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.634712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.634712 (E_RNA) where: Base-Base interactions energy: -31.622 where: short stacking energy: -28.697 Base-Backbone interact. energy: 0.411 local terms energy: -48.424380 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -7.491 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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -280.008768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.008768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.008768 (E_RNA) where: Base-Base interactions energy: -199.795 where: short stacking energy: -80.554 Base-Backbone interact. energy: -0.632 local terms energy: -79.890512 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -276.807628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.807628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.807628 (E_RNA) where: Base-Base interactions energy: -200.757 where: short stacking energy: -80.212 Base-Backbone interact. energy: -0.001 local terms energy: -78.273467 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -276.960557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.960557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.960557 (E_RNA) where: Base-Base interactions energy: -197.034 where: short stacking energy: -79.235 Base-Backbone interact. energy: -0.000 local terms energy: -79.926271 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -275.529017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.529017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.529017 (E_RNA) where: Base-Base interactions energy: -200.871 where: short stacking energy: -81.655 Base-Backbone interact. energy: -0.211 local terms energy: -74.447151 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -21.914 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -265.987630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.987630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.987630 (E_RNA) where: Base-Base interactions energy: -194.921 where: short stacking energy: -75.957 Base-Backbone interact. energy: -0.721 local terms energy: -71.952216 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -264.336900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.336900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.336900 (E_RNA) where: Base-Base interactions energy: -193.549 where: short stacking energy: -81.460 Base-Backbone interact. energy: -0.000 local terms energy: -70.788021 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -260.333328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.333328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.333328 (E_RNA) where: Base-Base interactions energy: -190.387 where: short stacking energy: -77.277 Base-Backbone interact. energy: -0.000 local terms energy: -69.946204 where: bonds (distance) C4'-P energy: -9.815 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -259.265465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.265465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.265465 (E_RNA) where: Base-Base interactions energy: -180.647 where: short stacking energy: -76.027 Base-Backbone interact. energy: -0.454 local terms energy: -78.427334 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -251.136121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.136121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.136121 (E_RNA) where: Base-Base interactions energy: -186.188 where: short stacking energy: -72.727 Base-Backbone interact. energy: 0.129 local terms energy: -65.077021 where: bonds (distance) C4'-P energy: -10.282 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -86.597864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.597864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.597864 (E_RNA) where: Base-Base interactions energy: -39.720 where: short stacking energy: -32.680 Base-Backbone interact. energy: -0.123 local terms energy: -46.789105 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -12.079 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -277.008514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.008514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.008514 (E_RNA) where: Base-Base interactions energy: -194.890 where: short stacking energy: -75.881 Base-Backbone interact. energy: -0.075 local terms energy: -82.141379 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -280.958862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.958862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.958862 (E_RNA) where: Base-Base interactions energy: -198.793 where: short stacking energy: -79.267 Base-Backbone interact. energy: -0.000 local terms energy: -82.165700 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -273.247681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.247681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.247681 (E_RNA) where: Base-Base interactions energy: -195.160 where: short stacking energy: -77.185 Base-Backbone interact. energy: -0.000 local terms energy: -78.428106 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -271.788088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.788088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.788088 (E_RNA) where: Base-Base interactions energy: -197.154 where: short stacking energy: -80.662 Base-Backbone interact. energy: -0.001 local terms energy: -74.633523 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -21.262 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: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -268.519224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.519224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.519224 (E_RNA) where: Base-Base interactions energy: -193.319 where: short stacking energy: -79.114 Base-Backbone interact. energy: -0.004 local terms energy: -75.196583 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -11.040 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -22.455 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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -266.787620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.787620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.787620 (E_RNA) where: Base-Base interactions energy: -193.594 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.000 local terms energy: -77.482583 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -265.281316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.281316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.281316 (E_RNA) where: Base-Base interactions energy: -190.697 where: short stacking energy: -78.206 Base-Backbone interact. energy: -0.000 local terms energy: -75.207475 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -238.950756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.950756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.950756 (E_RNA) where: Base-Base interactions energy: -168.577 where: short stacking energy: -65.097 Base-Backbone interact. energy: -0.000 local terms energy: -70.373100 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -261.700222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.700222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.700222 (E_RNA) where: Base-Base interactions energy: -187.659 where: short stacking energy: -73.925 Base-Backbone interact. energy: -0.000 local terms energy: -74.637339 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -91.820127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.820127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.820127 (E_RNA) where: Base-Base interactions energy: -48.934 where: short stacking energy: -18.300 Base-Backbone interact. energy: -0.518 local terms energy: -42.367693 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: 7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -277.736861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.736861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.736861 (E_RNA) where: Base-Base interactions energy: -200.059 where: short stacking energy: -82.944 Base-Backbone interact. energy: -0.003 local terms energy: -78.928959 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -278.411692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.411692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.411692 (E_RNA) where: Base-Base interactions energy: -196.158 where: short stacking energy: -80.290 Base-Backbone interact. energy: -0.216 local terms energy: -82.246850 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -274.334209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.334209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.334209 (E_RNA) where: Base-Base interactions energy: -194.567 where: short stacking energy: -76.292 Base-Backbone interact. energy: -0.000 local terms energy: -80.395154 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -270.424792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.424792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.424792 (E_RNA) where: Base-Base interactions energy: -195.884 where: short stacking energy: -81.911 Base-Backbone interact. energy: -0.000 local terms energy: -75.047626 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -275.033485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.033485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.033485 (E_RNA) where: Base-Base interactions energy: -193.607 where: short stacking energy: -79.218 Base-Backbone interact. energy: -0.369 local terms energy: -81.056754 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -22.089 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: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -263.224162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.224162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.224162 (E_RNA) where: Base-Base interactions energy: -185.623 where: short stacking energy: -76.627 Base-Backbone interact. energy: -0.012 local terms energy: -77.642116 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -268.869328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.869328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.869328 (E_RNA) where: Base-Base interactions energy: -199.789 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.000 local terms energy: -70.999705 where: bonds (distance) C4'-P energy: -9.530 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -260.127297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.127297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.127297 (E_RNA) where: Base-Base interactions energy: -194.557 where: short stacking energy: -81.218 Base-Backbone interact. energy: -0.240 local terms energy: -65.330299 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -8.458 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -264.645094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.645094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.645094 (E_RNA) where: Base-Base interactions energy: -188.828 where: short stacking energy: -80.023 Base-Backbone interact. energy: -0.000 local terms energy: -75.902929 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -77.575426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.575426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.575426 (E_RNA) where: Base-Base interactions energy: -29.288 where: short stacking energy: -26.592 Base-Backbone interact. energy: 0.917 local terms energy: -49.204523 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -279.951271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.951271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.951271 (E_RNA) where: Base-Base interactions energy: -203.007 where: short stacking energy: -80.028 Base-Backbone interact. energy: -0.000 local terms energy: -78.522901 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -272.994255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.994255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.994255 (E_RNA) where: Base-Base interactions energy: -200.214 where: short stacking energy: -81.996 Base-Backbone interact. energy: -0.000 local terms energy: -72.779443 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -275.094998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.094998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.094998 (E_RNA) where: Base-Base interactions energy: -196.106 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.413 local terms energy: -78.575809 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -272.546032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.546032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.546032 (E_RNA) where: Base-Base interactions energy: -199.593 where: short stacking energy: -80.773 Base-Backbone interact. energy: -0.211 local terms energy: -72.845052 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -267.357439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.357439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.357439 (E_RNA) where: Base-Base interactions energy: -191.644 where: short stacking energy: -77.347 Base-Backbone interact. energy: -0.001 local terms energy: -75.712572 where: bonds (distance) C4'-P energy: -7.674 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -269.578140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.578140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.578140 (E_RNA) where: Base-Base interactions energy: -195.608 where: short stacking energy: -82.435 Base-Backbone interact. energy: -0.000 local terms energy: -74.428269 where: bonds (distance) C4'-P energy: -8.064 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.182 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: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -259.868625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.868625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.868625 (E_RNA) where: Base-Base interactions energy: -191.716 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.005 local terms energy: -68.351909 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -257.112888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.112888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.112888 (E_RNA) where: Base-Base interactions energy: -188.764 where: short stacking energy: -75.674 Base-Backbone interact. energy: -0.575 local terms energy: -67.773012 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -258.076715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.076715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.076715 (E_RNA) where: Base-Base interactions energy: -192.997 where: short stacking energy: -78.210 Base-Backbone interact. energy: -0.289 local terms energy: -64.790564 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -76.312195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.312195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.312195 (E_RNA) where: Base-Base interactions energy: -38.260 where: short stacking energy: -27.278 Base-Backbone interact. energy: 0.768 local terms energy: -40.010105 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -8.470 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: 3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -281.163730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.163730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.163730 (E_RNA) where: Base-Base interactions energy: -205.655 where: short stacking energy: -82.258 Base-Backbone interact. energy: -0.617 local terms energy: -75.437240 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -282.385396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.385396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.385396 (E_RNA) where: Base-Base interactions energy: -201.227 where: short stacking energy: -83.460 Base-Backbone interact. energy: -0.041 local terms energy: -81.117209 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -277.658307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.658307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.658307 (E_RNA) where: Base-Base interactions energy: -197.802 where: short stacking energy: -79.930 Base-Backbone interact. energy: -0.164 local terms energy: -79.691594 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -274.646995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.646995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.646995 (E_RNA) where: Base-Base interactions energy: -195.182 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.847 local terms energy: -80.281169 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -264.106456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.106456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.106456 (E_RNA) where: Base-Base interactions energy: -192.585 where: short stacking energy: -78.813 Base-Backbone interact. energy: -0.001 local terms energy: -71.715910 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -11.955 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: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -264.146053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.146053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.146053 (E_RNA) where: Base-Base interactions energy: -195.701 where: short stacking energy: -75.239 Base-Backbone interact. energy: -0.001 local terms energy: -68.898733 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -263.237932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.237932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.237932 (E_RNA) where: Base-Base interactions energy: -192.141 where: short stacking energy: -79.523 Base-Backbone interact. energy: -0.001 local terms energy: -72.217536 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -253.212051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.212051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.212051 (E_RNA) where: Base-Base interactions energy: -181.885 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.001 local terms energy: -73.774310 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -8.972 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: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -251.508671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.508671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.508671 (E_RNA) where: Base-Base interactions energy: -189.575 where: short stacking energy: -76.564 Base-Backbone interact. energy: -0.000 local terms energy: -61.933922 where: bonds (distance) C4'-P energy: -5.382 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -85.466690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.466690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.466690 (E_RNA) where: Base-Base interactions energy: -40.086 where: short stacking energy: -22.803 Base-Backbone interact. energy: -1.395 local terms energy: -44.997324 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -9.708 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: 1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -280.976698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.976698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.976698 (E_RNA) where: Base-Base interactions energy: -201.514 where: short stacking energy: -80.353 Base-Backbone interact. energy: -0.412 local terms energy: -79.050667 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -21.781 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: 224 Temperature: 0.950000 Total energy: -278.339759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.339759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.339759 (E_RNA) where: Base-Base interactions energy: -198.502 where: short stacking energy: -86.363 Base-Backbone interact. energy: -0.291 local terms energy: -79.849638 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -276.178294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.178294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.178294 (E_RNA) where: Base-Base interactions energy: -197.304 where: short stacking energy: -81.172 Base-Backbone interact. energy: -0.412 local terms energy: -78.601336 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -12.458 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: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -267.697972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.697972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.697972 (E_RNA) where: Base-Base interactions energy: -190.665 where: short stacking energy: -79.307 Base-Backbone interact. energy: -0.000 local terms energy: -78.147248 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -21.295 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: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -269.579470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.579470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.579470 (E_RNA) where: Base-Base interactions energy: -194.928 where: short stacking energy: -81.164 Base-Backbone interact. energy: -0.001 local terms energy: -74.650966 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -19.730 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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -268.402384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.402384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.402384 (E_RNA) where: Base-Base interactions energy: -194.556 where: short stacking energy: -80.870 Base-Backbone interact. energy: -0.002 local terms energy: -74.792819 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -249.086663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.086663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.086663 (E_RNA) where: Base-Base interactions energy: -188.439 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.001 local terms energy: -62.217609 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -8.967 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -256.919652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.919652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.919652 (E_RNA) where: Base-Base interactions energy: -192.050 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.003 local terms energy: -66.657952 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -19.335 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: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -256.794969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.794969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.794969 (E_RNA) where: Base-Base interactions energy: -194.705 where: short stacking energy: -82.511 Base-Backbone interact. energy: -0.001 local terms energy: -64.219805 where: bonds (distance) C4'-P energy: -6.568 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -123.307008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.307008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.307008 (E_RNA) where: Base-Base interactions energy: -83.615 where: short stacking energy: -26.731 Base-Backbone interact. energy: -0.367 local terms energy: -40.208895 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -8.000 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -276.446481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.446481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.446481 (E_RNA) where: Base-Base interactions energy: -199.111 where: short stacking energy: -84.739 Base-Backbone interact. energy: -0.160 local terms energy: -77.175691 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -21.398 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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -285.977016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.977016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.977016 (E_RNA) where: Base-Base interactions energy: -204.120 where: short stacking energy: -82.582 Base-Backbone interact. energy: -0.238 local terms energy: -81.618514 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -278.987328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.987328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.987328 (E_RNA) where: Base-Base interactions energy: -201.670 where: short stacking energy: -80.335 Base-Backbone interact. energy: -0.001 local terms energy: -77.316282 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -20.415 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -277.834290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.834290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.834290 (E_RNA) where: Base-Base interactions energy: -201.107 where: short stacking energy: -83.204 Base-Backbone interact. energy: -0.001 local terms energy: -77.055573 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -269.816664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.816664 (E_RNA) where: Base-Base interactions energy: -197.236 where: short stacking energy: -80.551 Base-Backbone interact. energy: -0.000 local terms energy: -73.837576 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -8.117 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: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -265.777529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.777529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.777529 (E_RNA) where: Base-Base interactions energy: -192.349 where: short stacking energy: -77.120 Base-Backbone interact. energy: -0.611 local terms energy: -72.817556 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -254.246710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.246710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.246710 (E_RNA) where: Base-Base interactions energy: -186.217 where: short stacking energy: -72.398 Base-Backbone interact. energy: -0.044 local terms energy: -68.230639 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -9.368 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -12.287 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: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -261.885627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.885627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.885627 (E_RNA) where: Base-Base interactions energy: -195.767 where: short stacking energy: -77.676 Base-Backbone interact. energy: -0.035 local terms energy: -67.125270 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -257.459570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.459570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.459570 (E_RNA) where: Base-Base interactions energy: -189.049 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.172 local terms energy: -68.613969 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -127.391623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.391623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.391623 (E_RNA) where: Base-Base interactions energy: -80.060 where: short stacking energy: -36.108 Base-Backbone interact. energy: 1.918 local terms energy: -49.249625 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -8.169 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -280.975012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.975012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.975012 (E_RNA) where: Base-Base interactions energy: -202.467 where: short stacking energy: -81.764 Base-Backbone interact. energy: -0.279 local terms energy: -78.487275 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -10.024 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: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -279.997542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.997542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.997542 (E_RNA) where: Base-Base interactions energy: -201.018 where: short stacking energy: -82.851 Base-Backbone interact. energy: -0.211 local terms energy: -78.768522 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -273.165872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.165872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.165872 (E_RNA) where: Base-Base interactions energy: -194.957 where: short stacking energy: -80.094 Base-Backbone interact. energy: -0.003 local terms energy: -78.360827 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -276.097739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.097739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.097739 (E_RNA) where: Base-Base interactions energy: -198.506 where: short stacking energy: -76.856 Base-Backbone interact. energy: -0.613 local terms energy: -76.978318 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -274.365365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.365365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.365365 (E_RNA) where: Base-Base interactions energy: -200.263 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.042 local terms energy: -74.060462 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -270.346424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.346424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.346424 (E_RNA) where: Base-Base interactions energy: -195.128 where: short stacking energy: -79.506 Base-Backbone interact. energy: -0.001 local terms energy: -75.217436 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -265.974078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.974078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.974078 (E_RNA) where: Base-Base interactions energy: -190.877 where: short stacking energy: -73.501 Base-Backbone interact. energy: -0.281 local terms energy: -75.186405 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -253.518919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.518919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.518919 (E_RNA) where: Base-Base interactions energy: -190.573 where: short stacking energy: -77.651 Base-Backbone interact. energy: -0.001 local terms energy: -65.615282 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -257.709977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.709977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.709977 (E_RNA) where: Base-Base interactions energy: -189.657 where: short stacking energy: -75.230 Base-Backbone interact. energy: -0.002 local terms energy: -68.051885 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -9.704 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -78.711844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.711844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.711844 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -23.522 Base-Backbone interact. energy: -0.458 local terms energy: -48.357440 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -283.693186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.693186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.693186 (E_RNA) where: Base-Base interactions energy: -202.215 where: short stacking energy: -81.179 Base-Backbone interact. energy: -0.000 local terms energy: -81.477842 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -273.939538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.939538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.939538 (E_RNA) where: Base-Base interactions energy: -201.846 where: short stacking energy: -81.538 Base-Backbone interact. energy: -0.000 local terms energy: -72.093281 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -273.645630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.645630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.645630 (E_RNA) where: Base-Base interactions energy: -192.481 where: short stacking energy: -74.796 Base-Backbone interact. energy: -0.239 local terms energy: -80.926075 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -23.245 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -272.165015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.165015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.165015 (E_RNA) where: Base-Base interactions energy: -193.895 where: short stacking energy: -74.481 Base-Backbone interact. energy: 0.145 local terms energy: -78.415558 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -269.974082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.974082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.974082 (E_RNA) where: Base-Base interactions energy: -190.224 where: short stacking energy: -77.242 Base-Backbone interact. energy: -0.002 local terms energy: -79.747915 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -266.203625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.203625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.203625 (E_RNA) where: Base-Base interactions energy: -189.482 where: short stacking energy: -75.384 Base-Backbone interact. energy: -0.000 local terms energy: -77.035614 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.876 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: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -261.774502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.774502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.774502 (E_RNA) where: Base-Base interactions energy: -187.431 where: short stacking energy: -75.956 Base-Backbone interact. energy: -0.072 local terms energy: -74.270995 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -257.498830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.498830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.498830 (E_RNA) where: Base-Base interactions energy: -184.738 where: short stacking energy: -71.023 Base-Backbone interact. energy: -0.001 local terms energy: -72.987119 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -11.471 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: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -253.352767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.352767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.352767 (E_RNA) where: Base-Base interactions energy: -191.927 where: short stacking energy: -78.042 Base-Backbone interact. energy: -0.335 local terms energy: -62.577663 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -95.499509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.499509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.499509 (E_RNA) where: Base-Base interactions energy: -43.803 where: short stacking energy: -18.934 Base-Backbone interact. energy: -0.525 local terms energy: -51.171896 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -10.012 flat angles P-C4'-P energy: -12.505 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -278.477093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.477093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.477093 (E_RNA) where: Base-Base interactions energy: -201.516 where: short stacking energy: -82.522 Base-Backbone interact. energy: -0.001 local terms energy: -76.960696 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -287.651627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.651627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.651627 (E_RNA) where: Base-Base interactions energy: -205.043 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.000 local terms energy: -82.608230 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -22.191 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -274.688421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.688421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.688421 (E_RNA) where: Base-Base interactions energy: -202.781 where: short stacking energy: -85.706 Base-Backbone interact. energy: -0.042 local terms energy: -71.865077 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -8.721 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -278.958562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.958562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.958562 (E_RNA) where: Base-Base interactions energy: -197.060 where: short stacking energy: -76.225 Base-Backbone interact. energy: -0.000 local terms energy: -81.898402 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -22.689 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -268.161713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.161713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.161713 (E_RNA) where: Base-Base interactions energy: -195.866 where: short stacking energy: -78.621 Base-Backbone interact. energy: -0.001 local terms energy: -72.347080 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -261.618217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.618217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.618217 (E_RNA) where: Base-Base interactions energy: -196.152 where: short stacking energy: -79.987 Base-Backbone interact. energy: -0.217 local terms energy: -67.406014 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -262.042152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.042152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.042152 (E_RNA) where: Base-Base interactions energy: -195.431 where: short stacking energy: -81.788 Base-Backbone interact. energy: -0.000 local terms energy: -68.559619 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -264.883869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.883869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.883869 (E_RNA) where: Base-Base interactions energy: -193.938 where: short stacking energy: -80.251 Base-Backbone interact. energy: -0.000 local terms energy: -71.874406 where: bonds (distance) C4'-P energy: -5.651 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -257.895351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.895351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.895351 (E_RNA) where: Base-Base interactions energy: -190.347 where: short stacking energy: -71.316 Base-Backbone interact. energy: -0.000 local terms energy: -67.568761 where: bonds (distance) C4'-P energy: -7.112 bonds (distance) P-C4' energy: -8.217 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -73.148084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.148084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.148084 (E_RNA) where: Base-Base interactions energy: -29.014 where: short stacking energy: -15.384 Base-Backbone interact. energy: -0.551 local terms energy: -43.582323 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -279.765071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.765071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.765071 (E_RNA) where: Base-Base interactions energy: -199.466 where: short stacking energy: -82.263 Base-Backbone interact. energy: -0.041 local terms energy: -80.454115 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -14.511 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: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -274.598215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.598215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.598215 (E_RNA) where: Base-Base interactions energy: -198.656 where: short stacking energy: -83.748 Base-Backbone interact. energy: -0.000 local terms energy: -75.942153 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -20.990 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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -277.669170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.669170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.669170 (E_RNA) where: Base-Base interactions energy: -202.981 where: short stacking energy: -82.341 Base-Backbone interact. energy: -0.279 local terms energy: -74.408952 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -271.295639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.295639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.295639 (E_RNA) where: Base-Base interactions energy: -199.264 where: short stacking energy: -81.554 Base-Backbone interact. energy: -0.000 local terms energy: -72.031724 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -274.831384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.831384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.831384 (E_RNA) where: Base-Base interactions energy: -190.931 where: short stacking energy: -77.700 Base-Backbone interact. energy: -0.042 local terms energy: -83.858564 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -12.634 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: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -266.375991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.375991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.375991 (E_RNA) where: Base-Base interactions energy: -187.678 where: short stacking energy: -78.855 Base-Backbone interact. energy: -0.284 local terms energy: -78.414042 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -267.017677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.017677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.017677 (E_RNA) where: Base-Base interactions energy: -190.649 where: short stacking energy: -75.692 Base-Backbone interact. energy: -0.000 local terms energy: -76.698102 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -12.846 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: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -256.719749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.719749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.719749 (E_RNA) where: Base-Base interactions energy: -191.366 where: short stacking energy: -76.732 Base-Backbone interact. energy: -0.232 local terms energy: -65.121342 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -256.158833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.158833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.158833 (E_RNA) where: Base-Base interactions energy: -187.922 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.001 local terms energy: -68.236086 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -85.676882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.676882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.676882 (E_RNA) where: Base-Base interactions energy: -35.632 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.037 local terms energy: -50.007939 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -4.616 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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -282.223920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.223920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.223920 (E_RNA) where: Base-Base interactions energy: -202.187 where: short stacking energy: -81.046 Base-Backbone interact. energy: -0.041 local terms energy: -81.565375 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -286.849015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.849015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.849015 (E_RNA) where: Base-Base interactions energy: -210.868 where: short stacking energy: -77.127 Base-Backbone interact. energy: -0.005 local terms energy: -75.975842 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -20.280 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: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -278.395549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.395549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.395549 (E_RNA) where: Base-Base interactions energy: -197.207 where: short stacking energy: -79.683 Base-Backbone interact. energy: -0.000 local terms energy: -81.188315 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -21.940 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: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -269.300547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.300547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.300547 (E_RNA) where: Base-Base interactions energy: -189.235 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.000 local terms energy: -80.906752 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -273.156102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.156102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.156102 (E_RNA) where: Base-Base interactions energy: -193.990 where: short stacking energy: -80.487 Base-Backbone interact. energy: -0.412 local terms energy: -79.292509 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -264.691509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.691509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.691509 (E_RNA) where: Base-Base interactions energy: -191.789 where: short stacking energy: -75.716 Base-Backbone interact. energy: -0.630 local terms energy: -72.272720 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -263.643039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.643039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.643039 (E_RNA) where: Base-Base interactions energy: -190.536 where: short stacking energy: -77.563 Base-Backbone interact. energy: -0.004 local terms energy: -73.102675 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -22.346 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: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -257.396396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.396396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.396396 (E_RNA) where: Base-Base interactions energy: -190.616 where: short stacking energy: -75.927 Base-Backbone interact. energy: -0.001 local terms energy: -67.403088 where: bonds (distance) C4'-P energy: -9.516 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -258.995353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.995353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.995353 (E_RNA) where: Base-Base interactions energy: -188.086 where: short stacking energy: -77.412 Base-Backbone interact. energy: -0.001 local terms energy: -70.908803 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -83.201936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.201936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.201936 (E_RNA) where: Base-Base interactions energy: -41.687 where: short stacking energy: -26.840 Base-Backbone interact. energy: 0.049 local terms energy: -41.563496 where: bonds (distance) C4'-P energy: -8.444 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -278.596614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.596614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.596614 (E_RNA) where: Base-Base interactions energy: -199.214 where: short stacking energy: -82.276 Base-Backbone interact. energy: -0.000 local terms energy: -79.382169 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -279.848831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.848831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.848831 (E_RNA) where: Base-Base interactions energy: -201.918 where: short stacking energy: -80.010 Base-Backbone interact. energy: -0.000 local terms energy: -77.930389 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -20.532 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: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -272.168515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.168515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.168515 (E_RNA) where: Base-Base interactions energy: -198.320 where: short stacking energy: -80.139 Base-Backbone interact. energy: -0.001 local terms energy: -73.847453 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -276.078756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.078756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.078756 (E_RNA) where: Base-Base interactions energy: -197.515 where: short stacking energy: -84.335 Base-Backbone interact. energy: -0.002 local terms energy: -80.095548 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -270.898951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.898951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.898951 (E_RNA) where: Base-Base interactions energy: -193.453 where: short stacking energy: -76.792 Base-Backbone interact. energy: -0.000 local terms energy: -77.445218 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -22.070 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -273.919874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.919874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.919874 (E_RNA) where: Base-Base interactions energy: -199.284 where: short stacking energy: -78.244 Base-Backbone interact. energy: -0.001 local terms energy: -75.681019 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -260.980474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.980474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.980474 (E_RNA) where: Base-Base interactions energy: -195.150 where: short stacking energy: -81.865 Base-Backbone interact. energy: -0.000 local terms energy: -65.830472 where: bonds (distance) C4'-P energy: -8.717 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -9.479 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: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -264.499824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.499824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.499824 (E_RNA) where: Base-Base interactions energy: -194.905 where: short stacking energy: -80.098 Base-Backbone interact. energy: -0.041 local terms energy: -69.553605 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -254.220636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.220636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.220636 (E_RNA) where: Base-Base interactions energy: -193.596 where: short stacking energy: -77.368 Base-Backbone interact. energy: -0.000 local terms energy: -62.531801 where: bonds (distance) C4'-P energy: -6.961 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -88.962225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.962225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.962225 (E_RNA) where: Base-Base interactions energy: -41.834 where: short stacking energy: -27.170 Base-Backbone interact. energy: -0.300 local terms energy: -47.122290 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -283.734889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.734889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.734889 (E_RNA) where: Base-Base interactions energy: -205.116 where: short stacking energy: -82.004 Base-Backbone interact. energy: -0.009 local terms energy: -78.610668 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -21.931 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -280.323621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.323621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.323621 (E_RNA) where: Base-Base interactions energy: -199.861 where: short stacking energy: -79.399 Base-Backbone interact. energy: -0.787 local terms energy: -79.675241 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -277.787953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.787953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.787953 (E_RNA) where: Base-Base interactions energy: -200.839 where: short stacking energy: -79.424 Base-Backbone interact. energy: -0.000 local terms energy: -76.948533 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -11.563 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: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -275.429209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.429209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.429209 (E_RNA) where: Base-Base interactions energy: -196.950 where: short stacking energy: -81.178 Base-Backbone interact. energy: -0.156 local terms energy: -78.322701 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -273.038981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.038981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.038981 (E_RNA) where: Base-Base interactions energy: -194.240 where: short stacking energy: -79.400 Base-Backbone interact. energy: -0.412 local terms energy: -78.386671 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -266.736329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.736329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.736329 (E_RNA) where: Base-Base interactions energy: -189.927 where: short stacking energy: -74.324 Base-Backbone interact. energy: -0.000 local terms energy: -76.854186 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -265.958682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.958682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.958682 (E_RNA) where: Base-Base interactions energy: -189.047 where: short stacking energy: -74.271 Base-Backbone interact. energy: -0.003 local terms energy: -76.909224 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -253.353368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.353368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.353368 (E_RNA) where: Base-Base interactions energy: -183.176 where: short stacking energy: -76.768 Base-Backbone interact. energy: -0.607 local terms energy: -69.570779 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -219.424596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.424596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.424596 (E_RNA) where: Base-Base interactions energy: -151.528 where: short stacking energy: -63.791 Base-Backbone interact. energy: -0.321 local terms energy: -68.318399 where: bonds (distance) C4'-P energy: -8.950 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -131.007670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.007670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.007670 (E_RNA) where: Base-Base interactions energy: -75.356 where: short stacking energy: -38.358 Base-Backbone interact. energy: -0.061 local terms energy: -56.994563 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -11.003 flat angles P-C4'-P energy: -9.763 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: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -281.689765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.689765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.689765 (E_RNA) where: Base-Base interactions energy: -200.639 where: short stacking energy: -79.414 Base-Backbone interact. energy: -0.042 local terms energy: -81.008945 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -22.960 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -281.095119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.095119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.095119 (E_RNA) where: Base-Base interactions energy: -201.426 where: short stacking energy: -82.593 Base-Backbone interact. energy: -0.000 local terms energy: -79.836389 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -12.224 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: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -280.459962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.459962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.459962 (E_RNA) where: Base-Base interactions energy: -200.818 where: short stacking energy: -77.828 Base-Backbone interact. energy: -0.000 local terms energy: -79.642175 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -276.294592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.294592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.294592 (E_RNA) where: Base-Base interactions energy: -194.087 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.587 local terms energy: -81.685800 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -266.839288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.839288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.839288 (E_RNA) where: Base-Base interactions energy: -189.298 where: short stacking energy: -74.772 Base-Backbone interact. energy: -0.000 local terms energy: -77.678047 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -10.198 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -13.394 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: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -264.085415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.085415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.085415 (E_RNA) where: Base-Base interactions energy: -196.830 where: short stacking energy: -79.955 Base-Backbone interact. energy: -0.173 local terms energy: -67.402173 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -259.818548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.818548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.818548 (E_RNA) where: Base-Base interactions energy: -190.647 where: short stacking energy: -75.716 Base-Backbone interact. energy: -0.000 local terms energy: -69.171044 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -238.091170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.091170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.091170 (E_RNA) where: Base-Base interactions energy: -173.519 where: short stacking energy: -68.466 Base-Backbone interact. energy: -0.032 local terms energy: -64.540664 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -266.476481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.476481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.476481 (E_RNA) where: Base-Base interactions energy: -192.434 where: short stacking energy: -78.722 Base-Backbone interact. energy: -0.122 local terms energy: -75.168253 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -12.616 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: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -149.622973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.622973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.622973 (E_RNA) where: Base-Base interactions energy: -96.523 where: short stacking energy: -43.154 Base-Backbone interact. energy: -0.205 local terms energy: -52.894175 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -8.639 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -281.200372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.200372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.200372 (E_RNA) where: Base-Base interactions energy: -196.173 where: short stacking energy: -79.670 Base-Backbone interact. energy: -0.002 local terms energy: -85.025866 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -22.588 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -277.594229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.594229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.594229 (E_RNA) where: Base-Base interactions energy: -199.234 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.000 local terms energy: -79.586919 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -276.749375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.749375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.749375 (E_RNA) where: Base-Base interactions energy: -202.480 where: short stacking energy: -83.814 Base-Backbone interact. energy: -0.238 local terms energy: -74.030919 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -280.349582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.349582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.349582 (E_RNA) where: Base-Base interactions energy: -202.710 where: short stacking energy: -82.601 Base-Backbone interact. energy: -0.000 local terms energy: -77.638962 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -22.270 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: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -271.256267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.256267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.256267 (E_RNA) where: Base-Base interactions energy: -196.517 where: short stacking energy: -81.535 Base-Backbone interact. energy: -0.000 local terms energy: -74.978637 where: bonds (distance) C4'-P energy: -9.377 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -265.039936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.039936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.039936 (E_RNA) where: Base-Base interactions energy: -194.823 where: short stacking energy: -78.841 Base-Backbone interact. energy: -0.001 local terms energy: -70.281761 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -268.720974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.720974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.720974 (E_RNA) where: Base-Base interactions energy: -193.286 where: short stacking energy: -79.170 Base-Backbone interact. energy: -0.009 local terms energy: -75.425627 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -260.694110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.694110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.694110 (E_RNA) where: Base-Base interactions energy: -191.032 where: short stacking energy: -77.400 Base-Backbone interact. energy: -0.001 local terms energy: -70.611419 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -258.479831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.479831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.479831 (E_RNA) where: Base-Base interactions energy: -191.416 where: short stacking energy: -78.156 Base-Backbone interact. energy: -0.042 local terms energy: -67.021245 where: bonds (distance) C4'-P energy: -8.101 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -142.575898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.575898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.575898 (E_RNA) where: Base-Base interactions energy: -98.596 where: short stacking energy: -33.829 Base-Backbone interact. energy: -0.174 local terms energy: -43.859563 where: bonds (distance) C4'-P energy: -8.879 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -281.918584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.918584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.918584 (E_RNA) where: Base-Base interactions energy: -205.350 where: short stacking energy: -82.376 Base-Backbone interact. energy: -0.290 local terms energy: -76.279117 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -276.302993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.302993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.302993 (E_RNA) where: Base-Base interactions energy: -196.950 where: short stacking energy: -82.631 Base-Backbone interact. energy: -0.000 local terms energy: -80.268236 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -277.721908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.721908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.721908 (E_RNA) where: Base-Base interactions energy: -200.814 where: short stacking energy: -81.327 Base-Backbone interact. energy: -0.334 local terms energy: -77.391507 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -272.351188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.351188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.351188 (E_RNA) where: Base-Base interactions energy: -193.023 where: short stacking energy: -79.154 Base-Backbone interact. energy: -0.000 local terms energy: -79.328285 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -21.772 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -268.209616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.209616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.209616 (E_RNA) where: Base-Base interactions energy: -197.439 where: short stacking energy: -81.902 Base-Backbone interact. energy: -0.000 local terms energy: -71.153167 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -7.568 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -266.329760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.329760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.329760 (E_RNA) where: Base-Base interactions energy: -193.787 where: short stacking energy: -78.310 Base-Backbone interact. energy: -0.000 local terms energy: -72.541928 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -18.942 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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -266.904182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.904182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.904182 (E_RNA) where: Base-Base interactions energy: -190.442 where: short stacking energy: -78.368 Base-Backbone interact. energy: -0.000 local terms energy: -77.306206 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -251.554474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.554474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.554474 (E_RNA) where: Base-Base interactions energy: -186.390 where: short stacking energy: -77.031 Base-Backbone interact. energy: -0.001 local terms energy: -66.264629 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -7.811 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -251.974812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.974812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.974812 (E_RNA) where: Base-Base interactions energy: -187.454 where: short stacking energy: -75.682 Base-Backbone interact. energy: -0.002 local terms energy: -64.518442 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -80.993243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.993243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.993243 (E_RNA) where: Base-Base interactions energy: -41.031 where: short stacking energy: -30.416 Base-Backbone interact. energy: -0.318 local terms energy: -41.036063 where: bonds (distance) C4'-P energy: -6.059 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -280.608128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.608128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.608128 (E_RNA) where: Base-Base interactions energy: -202.332 where: short stacking energy: -84.204 Base-Backbone interact. energy: -0.003 local terms energy: -78.689656 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -281.279348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.279348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.279348 (E_RNA) where: Base-Base interactions energy: -198.438 where: short stacking energy: -81.279 Base-Backbone interact. energy: -0.000 local terms energy: -82.840804 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -22.906 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: 236 Temperature: 1.000000 Total energy: -280.920761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.920761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.920761 (E_RNA) where: Base-Base interactions energy: -201.687 where: short stacking energy: -81.476 Base-Backbone interact. energy: -0.395 local terms energy: -79.860675 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -272.086359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.086359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.086359 (E_RNA) where: Base-Base interactions energy: -195.112 where: short stacking energy: -80.490 Base-Backbone interact. energy: -0.156 local terms energy: -76.818401 where: bonds (distance) C4'-P energy: -8.127 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -272.048924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.048924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.048924 (E_RNA) where: Base-Base interactions energy: -195.428 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.001 local terms energy: -76.619265 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -21.408 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: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -263.928688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.928688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.928688 (E_RNA) where: Base-Base interactions energy: -191.658 where: short stacking energy: -72.199 Base-Backbone interact. energy: -0.122 local terms energy: -72.148969 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -267.557651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.557651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.557651 (E_RNA) where: Base-Base interactions energy: -194.731 where: short stacking energy: -79.172 Base-Backbone interact. energy: -0.001 local terms energy: -75.498669 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -252.859357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.859357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.859357 (E_RNA) where: Base-Base interactions energy: -191.900 where: short stacking energy: -68.078 Base-Backbone interact. energy: -0.069 local terms energy: -62.204769 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -254.594473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.594473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.594473 (E_RNA) where: Base-Base interactions energy: -187.629 where: short stacking energy: -71.890 Base-Backbone interact. energy: -0.000 local terms energy: -66.964917 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -9.871 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -20.423 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: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -83.667995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.667995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.667995 (E_RNA) where: Base-Base interactions energy: -43.609 where: short stacking energy: -23.181 Base-Backbone interact. energy: -1.432 local terms energy: -38.626572 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: 0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -280.515496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.515496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.515496 (E_RNA) where: Base-Base interactions energy: -200.455 where: short stacking energy: -82.296 Base-Backbone interact. energy: -0.004 local terms energy: -80.057132 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -280.918460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.918460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.918460 (E_RNA) where: Base-Base interactions energy: -200.309 where: short stacking energy: -81.992 Base-Backbone interact. energy: -0.000 local terms energy: -80.609698 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -274.009235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.009235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.009235 (E_RNA) where: Base-Base interactions energy: -201.620 where: short stacking energy: -82.402 Base-Backbone interact. energy: -0.001 local terms energy: -72.388728 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -269.301800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.301800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.301800 (E_RNA) where: Base-Base interactions energy: -194.822 where: short stacking energy: -81.236 Base-Backbone interact. energy: -0.216 local terms energy: -74.264019 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -276.047185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.047185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.047185 (E_RNA) where: Base-Base interactions energy: -198.309 where: short stacking energy: -79.731 Base-Backbone interact. energy: -0.157 local terms energy: -77.580904 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -269.107685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.107685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.107685 (E_RNA) where: Base-Base interactions energy: -197.555 where: short stacking energy: -83.835 Base-Backbone interact. energy: -0.000 local terms energy: -71.552943 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -19.065 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -266.448691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.448691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.448691 (E_RNA) where: Base-Base interactions energy: -192.951 where: short stacking energy: -78.592 Base-Backbone interact. energy: -0.198 local terms energy: -73.300122 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -250.795908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.795908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.795908 (E_RNA) where: Base-Base interactions energy: -177.756 where: short stacking energy: -72.462 Base-Backbone interact. energy: -0.157 local terms energy: -72.882882 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -224.658691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.658691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.658691 (E_RNA) where: Base-Base interactions energy: -161.158 where: short stacking energy: -62.722 Base-Backbone interact. energy: -0.011 local terms energy: -64.032292 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -67.871513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.871513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.871513 (E_RNA) where: Base-Base interactions energy: -20.444 where: short stacking energy: -17.656 Base-Backbone interact. energy: -0.057 local terms energy: -48.633524 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: 0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -282.136381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.136381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.136381 (E_RNA) where: Base-Base interactions energy: -201.659 where: short stacking energy: -80.508 Base-Backbone interact. energy: -0.001 local terms energy: -80.494386 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -279.119072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.119072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.119072 (E_RNA) where: Base-Base interactions energy: -198.042 where: short stacking energy: -78.934 Base-Backbone interact. energy: -0.000 local terms energy: -81.447372 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -275.341075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.341075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.341075 (E_RNA) where: Base-Base interactions energy: -202.439 where: short stacking energy: -81.654 Base-Backbone interact. energy: -0.000 local terms energy: -73.024526 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -273.861269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.861269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.861269 (E_RNA) where: Base-Base interactions energy: -197.624 where: short stacking energy: -80.006 Base-Backbone interact. energy: -0.000 local terms energy: -76.236782 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -9.654 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: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -271.331194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.331194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.331194 (E_RNA) where: Base-Base interactions energy: -198.141 where: short stacking energy: -79.681 Base-Backbone interact. energy: -0.000 local terms energy: -73.190125 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -264.884898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.884898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.884898 (E_RNA) where: Base-Base interactions energy: -192.734 where: short stacking energy: -78.221 Base-Backbone interact. energy: -0.000 local terms energy: -72.150884 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -20.594 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: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -261.898087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.898087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.898087 (E_RNA) where: Base-Base interactions energy: -181.595 where: short stacking energy: -74.156 Base-Backbone interact. energy: -0.001 local terms energy: -80.302665 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -269.783806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.783806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.783806 (E_RNA) where: Base-Base interactions energy: -200.336 where: short stacking energy: -80.310 Base-Backbone interact. energy: -0.156 local terms energy: -69.292291 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -10.809 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -233.397452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.397452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.397452 (E_RNA) where: Base-Base interactions energy: -168.791 where: short stacking energy: -67.586 Base-Backbone interact. energy: -0.001 local terms energy: -64.605627 where: bonds (distance) C4'-P energy: -10.084 bonds (distance) P-C4' energy: -9.192 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -19.548 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: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -74.231116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.231116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.231116 (E_RNA) where: Base-Base interactions energy: -27.501 where: short stacking energy: -21.004 Base-Backbone interact. energy: -0.543 local terms energy: -46.363108 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -281.888205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.888205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.888205 (E_RNA) where: Base-Base interactions energy: -200.766 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.000 local terms energy: -82.377463 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -274.613969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.613969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.613969 (E_RNA) where: Base-Base interactions energy: -201.373 where: short stacking energy: -84.344 Base-Backbone interact. energy: -0.000 local terms energy: -73.240799 where: bonds (distance) C4'-P energy: -10.358 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -278.076976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.076976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.076976 (E_RNA) where: Base-Base interactions energy: -204.697 where: short stacking energy: -81.106 Base-Backbone interact. energy: -0.000 local terms energy: -73.499819 where: bonds (distance) C4'-P energy: -10.242 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -273.611551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.611551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.611551 (E_RNA) where: Base-Base interactions energy: -198.453 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.000 local terms energy: -76.118870 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -269.364019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.364019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.364019 (E_RNA) where: Base-Base interactions energy: -202.946 where: short stacking energy: -80.176 Base-Backbone interact. energy: -0.007 local terms energy: -66.410996 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -270.645758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.645758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.645758 (E_RNA) where: Base-Base interactions energy: -196.091 where: short stacking energy: -79.623 Base-Backbone interact. energy: -0.001 local terms energy: -75.013813 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -247.395309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.395309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.395309 (E_RNA) where: Base-Base interactions energy: -182.067 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.001 local terms energy: -65.327492 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -10.071 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -7.870 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -259.592107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.592107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.592107 (E_RNA) where: Base-Base interactions energy: -187.051 where: short stacking energy: -73.197 Base-Backbone interact. energy: -0.002 local terms energy: -72.539016 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -256.123499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.123499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.123499 (E_RNA) where: Base-Base interactions energy: -191.761 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.006 local terms energy: -64.356450 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -18.080 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: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -70.507448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.507448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.507448 (E_RNA) where: Base-Base interactions energy: -28.986 where: short stacking energy: -11.786 Base-Backbone interact. energy: -2.841 local terms energy: -40.411084 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: 2.500 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -284.815049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.815049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.815049 (E_RNA) where: Base-Base interactions energy: -202.730 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.001 local terms energy: -82.437260 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -280.739750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.739750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.739750 (E_RNA) where: Base-Base interactions energy: -198.883 where: short stacking energy: -83.097 Base-Backbone interact. energy: -0.000 local terms energy: -81.856546 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -22.089 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: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -276.914121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.914121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.914121 (E_RNA) where: Base-Base interactions energy: -195.814 where: short stacking energy: -81.670 Base-Backbone interact. energy: -0.591 local terms energy: -80.509453 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -269.557008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.557008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.557008 (E_RNA) where: Base-Base interactions energy: -198.272 where: short stacking energy: -81.080 Base-Backbone interact. energy: -0.000 local terms energy: -71.295293 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -271.069591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.069591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.069591 (E_RNA) where: Base-Base interactions energy: -194.059 where: short stacking energy: -81.455 Base-Backbone interact. energy: -0.001 local terms energy: -77.009539 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -265.295272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.295272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.295272 (E_RNA) where: Base-Base interactions energy: -194.776 where: short stacking energy: -79.482 Base-Backbone interact. energy: -0.001 local terms energy: -70.517625 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -262.241652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.241652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.241652 (E_RNA) where: Base-Base interactions energy: -192.507 where: short stacking energy: -73.539 Base-Backbone interact. energy: -0.000 local terms energy: -69.734301 where: bonds (distance) C4'-P energy: -10.220 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -22.327 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: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -257.361245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.361245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.361245 (E_RNA) where: Base-Base interactions energy: -190.345 where: short stacking energy: -75.678 Base-Backbone interact. energy: -0.002 local terms energy: -67.014779 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -10.181 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -19.065 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: 240 Temperature: 1.300000 Total energy: -255.356701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.356701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.356701 (E_RNA) where: Base-Base interactions energy: -187.489 where: short stacking energy: -76.411 Base-Backbone interact. energy: -0.002 local terms energy: -67.865799 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -78.640554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.640554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.640554 (E_RNA) where: Base-Base interactions energy: -35.026 where: short stacking energy: -20.648 Base-Backbone interact. energy: -0.990 local terms energy: -42.787757 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -7.853 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: 2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -284.157010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.157010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.157010 (E_RNA) where: Base-Base interactions energy: -204.029 where: short stacking energy: -83.164 Base-Backbone interact. energy: -0.002 local terms energy: -80.126360 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -22.413 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -276.193939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.193939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.193939 (E_RNA) where: Base-Base interactions energy: -199.784 where: short stacking energy: -80.464 Base-Backbone interact. energy: -0.000 local terms energy: -76.409469 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -20.841 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -282.142925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.142925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.142925 (E_RNA) where: Base-Base interactions energy: -203.471 where: short stacking energy: -80.570 Base-Backbone interact. energy: -0.238 local terms energy: -78.433453 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -11.453 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: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -264.711237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.711237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.711237 (E_RNA) where: Base-Base interactions energy: -189.592 where: short stacking energy: -75.637 Base-Backbone interact. energy: -0.007 local terms energy: -76.489763 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -267.943656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.943656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.943656 (E_RNA) where: Base-Base interactions energy: -191.454 where: short stacking energy: -79.805 Base-Backbone interact. energy: -0.014 local terms energy: -76.820769 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -269.858762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.858762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.858762 (E_RNA) where: Base-Base interactions energy: -199.425 where: short stacking energy: -82.682 Base-Backbone interact. energy: -0.000 local terms energy: -70.839326 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -263.720377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.720377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.720377 (E_RNA) where: Base-Base interactions energy: -188.052 where: short stacking energy: -78.783 Base-Backbone interact. energy: -0.015 local terms energy: -75.653498 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -21.141 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: 241 Temperature: 1.250000 Total energy: -264.639511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.639511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.639511 (E_RNA) where: Base-Base interactions energy: -196.457 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.279 local terms energy: -67.902716 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -258.769198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.769198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.769198 (E_RNA) where: Base-Base interactions energy: -192.346 where: short stacking energy: -76.417 Base-Backbone interact. energy: -0.000 local terms energy: -68.971116 where: bonds (distance) C4'-P energy: -8.933 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -78.179104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.179104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.179104 (E_RNA) where: Base-Base interactions energy: -32.521 where: short stacking energy: -32.521 Base-Backbone interact. energy: 1.936 local terms energy: -47.593754 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -10.696 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -5.622 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -281.639098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.639098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.639098 (E_RNA) where: Base-Base interactions energy: -204.836 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.001 local terms energy: -76.886410 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -281.167675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.167675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.167675 (E_RNA) where: Base-Base interactions energy: -201.051 where: short stacking energy: -80.079 Base-Backbone interact. energy: -0.000 local terms energy: -80.116156 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -22.476 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -281.782336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.782336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.782336 (E_RNA) where: Base-Base interactions energy: -201.052 where: short stacking energy: -79.060 Base-Backbone interact. energy: -0.000 local terms energy: -81.214992 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -270.951855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.951855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.951855 (E_RNA) where: Base-Base interactions energy: -196.721 where: short stacking energy: -81.830 Base-Backbone interact. energy: -0.000 local terms energy: -74.230997 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -268.371639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.371639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.371639 (E_RNA) where: Base-Base interactions energy: -197.867 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.157 local terms energy: -70.348530 where: bonds (distance) C4'-P energy: -10.763 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -10.452 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: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -262.327211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.327211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.327211 (E_RNA) where: Base-Base interactions energy: -187.082 where: short stacking energy: -73.793 Base-Backbone interact. energy: -0.244 local terms energy: -76.278600 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -260.678724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.678724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.678724 (E_RNA) where: Base-Base interactions energy: -190.115 where: short stacking energy: -76.531 Base-Backbone interact. energy: -0.000 local terms energy: -70.781307 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -251.669743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.669743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.669743 (E_RNA) where: Base-Base interactions energy: -187.518 where: short stacking energy: -75.663 Base-Backbone interact. energy: -0.000 local terms energy: -64.151177 where: bonds (distance) C4'-P energy: -8.009 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -256.838936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.838936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.838936 (E_RNA) where: Base-Base interactions energy: -185.623 where: short stacking energy: -74.433 Base-Backbone interact. energy: -0.000 local terms energy: -73.810660 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -83.057283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.057283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.057283 (E_RNA) where: Base-Base interactions energy: -35.742 where: short stacking energy: -24.542 Base-Backbone interact. energy: -0.172 local terms energy: -47.987678 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -6.012 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: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -279.858367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.858367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.858367 (E_RNA) where: Base-Base interactions energy: -204.629 where: short stacking energy: -84.134 Base-Backbone interact. energy: -0.000 local terms energy: -75.229675 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -9.385 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -279.330298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.330298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.330298 (E_RNA) where: Base-Base interactions energy: -201.441 where: short stacking energy: -84.619 Base-Backbone interact. energy: -0.156 local terms energy: -80.485641 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -280.659252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.659252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.659252 (E_RNA) where: Base-Base interactions energy: -199.672 where: short stacking energy: -79.520 Base-Backbone interact. energy: -0.123 local terms energy: -80.873011 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -275.054503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.054503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.054503 (E_RNA) where: Base-Base interactions energy: -195.692 where: short stacking energy: -80.271 Base-Backbone interact. energy: -0.084 local terms energy: -79.278437 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -272.264834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.264834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.264834 (E_RNA) where: Base-Base interactions energy: -194.658 where: short stacking energy: -79.377 Base-Backbone interact. energy: -0.991 local terms energy: -76.615668 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -266.165969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.165969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.165969 (E_RNA) where: Base-Base interactions energy: -194.888 where: short stacking energy: -78.172 Base-Backbone interact. energy: -0.289 local terms energy: -72.976035 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -250.597558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.597558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.597558 (E_RNA) where: Base-Base interactions energy: -193.754 where: short stacking energy: -80.747 Base-Backbone interact. energy: -0.001 local terms energy: -58.598554 where: bonds (distance) C4'-P energy: -6.188 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -256.868435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.868435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.868435 (E_RNA) where: Base-Base interactions energy: -189.601 where: short stacking energy: -78.067 Base-Backbone interact. energy: -0.414 local terms energy: -66.853809 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -22.935 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: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -255.774929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.774929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.774929 (E_RNA) where: Base-Base interactions energy: -186.893 where: short stacking energy: -72.565 Base-Backbone interact. energy: -0.000 local terms energy: -68.881368 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -20.392 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -77.472184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.472184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.472184 (E_RNA) where: Base-Base interactions energy: -38.625 where: short stacking energy: -13.218 Base-Backbone interact. energy: 0.776 local terms energy: -39.622430 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -8.453 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: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -279.028417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.028417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.028417 (E_RNA) where: Base-Base interactions energy: -203.865 where: short stacking energy: -82.563 Base-Backbone interact. energy: -0.001 local terms energy: -76.791090 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -281.491654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.491654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.491654 (E_RNA) where: Base-Base interactions energy: -198.993 where: short stacking energy: -82.342 Base-Backbone interact. energy: -0.000 local terms energy: -82.498904 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -12.358 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -276.108639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.108639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.108639 (E_RNA) where: Base-Base interactions energy: -201.196 where: short stacking energy: -84.141 Base-Backbone interact. energy: -0.000 local terms energy: -74.912341 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -274.114318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.114318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.114318 (E_RNA) where: Base-Base interactions energy: -194.195 where: short stacking energy: -79.416 Base-Backbone interact. energy: -0.239 local terms energy: -79.680307 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -270.582678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.582678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.582678 (E_RNA) where: Base-Base interactions energy: -196.952 where: short stacking energy: -83.117 Base-Backbone interact. energy: -0.694 local terms energy: -73.157882 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -10.300 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: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -261.577276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.577276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.577276 (E_RNA) where: Base-Base interactions energy: -188.146 where: short stacking energy: -70.516 Base-Backbone interact. energy: -0.001 local terms energy: -73.969820 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -10.691 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -265.128712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.128712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.128712 (E_RNA) where: Base-Base interactions energy: -188.806 where: short stacking energy: -73.869 Base-Backbone interact. energy: -0.021 local terms energy: -76.301726 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -242.259726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.259726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.259726 (E_RNA) where: Base-Base interactions energy: -177.868 where: short stacking energy: -64.465 Base-Backbone interact. energy: -0.096 local terms energy: -64.296252 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -260.281122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.281122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.281122 (E_RNA) where: Base-Base interactions energy: -188.291 where: short stacking energy: -74.763 Base-Backbone interact. energy: -0.042 local terms energy: -71.948183 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -63.666895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.666895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.666895 (E_RNA) where: Base-Base interactions energy: -23.353 where: short stacking energy: -22.700 Base-Backbone interact. energy: -0.323 local terms energy: -40.202571 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -8.585 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: 1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -275.207853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.207853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.207853 (E_RNA) where: Base-Base interactions energy: -201.606 where: short stacking energy: -81.582 Base-Backbone interact. energy: -0.001 local terms energy: -74.271993 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -279.421148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.421148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.421148 (E_RNA) where: Base-Base interactions energy: -199.422 where: short stacking energy: -82.012 Base-Backbone interact. energy: -0.000 local terms energy: -79.998582 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -23.400 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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -276.570138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.570138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.570138 (E_RNA) where: Base-Base interactions energy: -201.511 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.000 local terms energy: -75.059439 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -269.318103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.318103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.318103 (E_RNA) where: Base-Base interactions energy: -193.933 where: short stacking energy: -79.118 Base-Backbone interact. energy: -0.001 local terms energy: -76.562012 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -272.710920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.710920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.710920 (E_RNA) where: Base-Base interactions energy: -199.904 where: short stacking energy: -81.798 Base-Backbone interact. energy: -0.000 local terms energy: -72.944005 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -263.124884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.124884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.124884 (E_RNA) where: Base-Base interactions energy: -190.730 where: short stacking energy: -77.943 Base-Backbone interact. energy: -0.000 local terms energy: -72.394688 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -262.180080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.180080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.180080 (E_RNA) where: Base-Base interactions energy: -184.249 where: short stacking energy: -74.518 Base-Backbone interact. energy: -0.239 local terms energy: -77.691651 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -261.575706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.575706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.575706 (E_RNA) where: Base-Base interactions energy: -187.717 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.000 local terms energy: -73.858544 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -11.919 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: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -213.454406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.454406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.454406 (E_RNA) where: Base-Base interactions energy: -155.495 where: short stacking energy: -52.219 Base-Backbone interact. energy: -0.013 local terms energy: -59.393212 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -9.030 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -136.929486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.929486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.929486 (E_RNA) where: Base-Base interactions energy: -83.599 where: short stacking energy: -40.005 Base-Backbone interact. energy: 1.351 local terms energy: -56.674724 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -285.166115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.166115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.166115 (E_RNA) where: Base-Base interactions energy: -201.210 where: short stacking energy: -83.370 Base-Backbone interact. energy: -0.000 local terms energy: -83.955716 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -275.567925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.567925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.567925 (E_RNA) where: Base-Base interactions energy: -197.166 where: short stacking energy: -79.167 Base-Backbone interact. energy: -0.000 local terms energy: -79.284169 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -277.075513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.075513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.075513 (E_RNA) where: Base-Base interactions energy: -198.506 where: short stacking energy: -78.035 Base-Backbone interact. energy: -0.000 local terms energy: -78.569079 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -21.156 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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -272.462567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.462567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.462567 (E_RNA) where: Base-Base interactions energy: -201.277 where: short stacking energy: -82.382 Base-Backbone interact. energy: -0.001 local terms energy: -71.185402 where: bonds (distance) C4'-P energy: -8.532 bonds (distance) P-C4' energy: -11.034 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -266.209688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.209688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.209688 (E_RNA) where: Base-Base interactions energy: -193.158 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.018 local terms energy: -73.034331 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -266.557363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.557363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.557363 (E_RNA) where: Base-Base interactions energy: -190.735 where: short stacking energy: -75.627 Base-Backbone interact. energy: -0.001 local terms energy: -76.235902 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -265.990581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.990581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.990581 (E_RNA) where: Base-Base interactions energy: -197.865 where: short stacking energy: -80.232 Base-Backbone interact. energy: -0.001 local terms energy: -68.123915 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -8.846 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -267.502529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.502529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.502529 (E_RNA) where: Base-Base interactions energy: -197.382 where: short stacking energy: -78.933 Base-Backbone interact. energy: -0.240 local terms energy: -69.880492 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -9.863 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -196.193763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.193763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.193763 (E_RNA) where: Base-Base interactions energy: -134.368 where: short stacking energy: -53.779 Base-Backbone interact. energy: 1.356 local terms energy: -63.181589 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -139.054889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.054889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.054889 (E_RNA) where: Base-Base interactions energy: -90.954 where: short stacking energy: -40.754 Base-Backbone interact. energy: 2.493 local terms energy: -50.594340 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -285.126809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.126809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.126809 (E_RNA) where: Base-Base interactions energy: -201.945 where: short stacking energy: -82.115 Base-Backbone interact. energy: -0.041 local terms energy: -83.140861 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -277.805614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.805614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.805614 (E_RNA) where: Base-Base interactions energy: -196.425 where: short stacking energy: -79.846 Base-Backbone interact. energy: -0.001 local terms energy: -81.379572 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -22.368 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: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -270.150326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.150326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.150326 (E_RNA) where: Base-Base interactions energy: -195.032 where: short stacking energy: -75.965 Base-Backbone interact. energy: -0.632 local terms energy: -74.486494 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -274.766002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.766002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.766002 (E_RNA) where: Base-Base interactions energy: -200.783 where: short stacking energy: -83.680 Base-Backbone interact. energy: -0.001 local terms energy: -74.819131 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -263.217847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.217847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.217847 (E_RNA) where: Base-Base interactions energy: -192.117 where: short stacking energy: -78.122 Base-Backbone interact. energy: -0.001 local terms energy: -71.099627 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -20.156 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: 247 Temperature: 1.150000 Total energy: -269.513787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.513787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.513787 (E_RNA) where: Base-Base interactions energy: -195.040 where: short stacking energy: -79.538 Base-Backbone interact. energy: -0.293 local terms energy: -75.743247 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -265.819944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.819944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.819944 (E_RNA) where: Base-Base interactions energy: -195.955 where: short stacking energy: -82.503 Base-Backbone interact. energy: -0.000 local terms energy: -69.868766 where: bonds (distance) C4'-P energy: -8.319 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -266.878919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.878919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.878919 (E_RNA) where: Base-Base interactions energy: -197.536 where: short stacking energy: -84.889 Base-Backbone interact. energy: -0.001 local terms energy: -69.455426 where: bonds (distance) C4'-P energy: -8.117 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -254.879201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.879201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.879201 (E_RNA) where: Base-Base interactions energy: -182.575 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.001 local terms energy: -72.526103 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -13.720 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: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -140.265001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.265001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.265001 (E_RNA) where: Base-Base interactions energy: -89.821 where: short stacking energy: -42.355 Base-Backbone interact. energy: -0.085 local terms energy: -50.740685 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -281.879243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.879243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.879243 (E_RNA) where: Base-Base interactions energy: -200.368 where: short stacking energy: -79.264 Base-Backbone interact. energy: -0.000 local terms energy: -81.510951 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -23.402 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: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -274.924652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.924652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.924652 (E_RNA) where: Base-Base interactions energy: -198.730 where: short stacking energy: -78.171 Base-Backbone interact. energy: -0.001 local terms energy: -77.533297 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -274.108098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.108098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.108098 (E_RNA) where: Base-Base interactions energy: -197.893 where: short stacking energy: -81.982 Base-Backbone interact. energy: -0.041 local terms energy: -76.173385 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -273.827497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.827497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.827497 (E_RNA) where: Base-Base interactions energy: -196.011 where: short stacking energy: -80.946 Base-Backbone interact. energy: -0.001 local terms energy: -78.270008 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -271.580686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.580686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.580686 (E_RNA) where: Base-Base interactions energy: -192.602 where: short stacking energy: -79.819 Base-Backbone interact. energy: -0.001 local terms energy: -78.978583 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -263.336229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.336229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.336229 (E_RNA) where: Base-Base interactions energy: -190.205 where: short stacking energy: -78.725 Base-Backbone interact. energy: -0.002 local terms energy: -73.129976 where: bonds (distance) C4'-P energy: -9.835 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -23.312 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: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -258.926418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.926418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.926418 (E_RNA) where: Base-Base interactions energy: -181.166 where: short stacking energy: -74.795 Base-Backbone interact. energy: -0.005 local terms energy: -77.755559 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -254.480169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.480169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.480169 (E_RNA) where: Base-Base interactions energy: -180.399 where: short stacking energy: -75.307 Base-Backbone interact. energy: -0.000 local terms energy: -74.829109 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -264.072795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.072795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.072795 (E_RNA) where: Base-Base interactions energy: -192.981 where: short stacking energy: -80.997 Base-Backbone interact. energy: -0.001 local terms energy: -71.210818 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -95.489383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.489383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.489383 (E_RNA) where: Base-Base interactions energy: -55.474 where: short stacking energy: -16.701 Base-Backbone interact. energy: -0.418 local terms energy: -40.305784 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -279.697307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.697307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.697307 (E_RNA) where: Base-Base interactions energy: -201.267 where: short stacking energy: -81.275 Base-Backbone interact. energy: -0.001 local terms energy: -78.429767 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -22.075 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: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -279.854011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.854011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.854011 (E_RNA) where: Base-Base interactions energy: -198.153 where: short stacking energy: -78.675 Base-Backbone interact. energy: -0.000 local terms energy: -81.700843 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -11.723 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -274.513080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.513080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.513080 (E_RNA) where: Base-Base interactions energy: -192.244 where: short stacking energy: -79.434 Base-Backbone interact. energy: -0.001 local terms energy: -82.421589 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -270.354231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.354231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.354231 (E_RNA) where: Base-Base interactions energy: -193.830 where: short stacking energy: -79.538 Base-Backbone interact. energy: -0.006 local terms energy: -77.626996 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -271.042289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.042289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.042289 (E_RNA) where: Base-Base interactions energy: -196.560 where: short stacking energy: -80.227 Base-Backbone interact. energy: -0.000 local terms energy: -74.481796 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -11.061 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -269.876083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.876083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.876083 (E_RNA) where: Base-Base interactions energy: -190.907 where: short stacking energy: -77.489 Base-Backbone interact. energy: -0.000 local terms energy: -78.968953 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -22.266 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -270.748671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.748671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.748671 (E_RNA) where: Base-Base interactions energy: -195.651 where: short stacking energy: -83.526 Base-Backbone interact. energy: -0.001 local terms energy: -75.096707 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -260.394013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.394013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.394013 (E_RNA) where: Base-Base interactions energy: -186.625 where: short stacking energy: -80.076 Base-Backbone interact. energy: -0.000 local terms energy: -73.768330 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -21.418 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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -261.343131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.343131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.343131 (E_RNA) where: Base-Base interactions energy: -187.322 where: short stacking energy: -75.027 Base-Backbone interact. energy: -0.289 local terms energy: -73.732671 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -18.933 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: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -72.942590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.942590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.942590 (E_RNA) where: Base-Base interactions energy: -40.371 where: short stacking energy: -13.597 Base-Backbone interact. energy: -0.343 local terms energy: -32.228737 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: 5.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -285.072597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.072597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.072597 (E_RNA) where: Base-Base interactions energy: -206.124 where: short stacking energy: -83.505 Base-Backbone interact. energy: -0.001 local terms energy: -81.157752 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -278.157257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.157257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.157257 (E_RNA) where: Base-Base interactions energy: -197.613 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.123 local terms energy: -80.421833 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -20.018 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -278.044398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.044398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.044398 (E_RNA) where: Base-Base interactions energy: -199.373 where: short stacking energy: -84.194 Base-Backbone interact. energy: -0.000 local terms energy: -79.472321 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -10.652 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: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -272.095757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.095757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.095757 (E_RNA) where: Base-Base interactions energy: -195.124 where: short stacking energy: -79.896 Base-Backbone interact. energy: -0.012 local terms energy: -77.461285 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -274.546347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.546347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.546347 (E_RNA) where: Base-Base interactions energy: -199.442 where: short stacking energy: -83.153 Base-Backbone interact. energy: -0.238 local terms energy: -74.866311 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -10.120 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -266.724111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.724111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.724111 (E_RNA) where: Base-Base interactions energy: -191.749 where: short stacking energy: -77.357 Base-Backbone interact. energy: -0.661 local terms energy: -74.313997 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -262.514377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.514377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.514377 (E_RNA) where: Base-Base interactions energy: -191.101 where: short stacking energy: -78.839 Base-Backbone interact. energy: -0.001 local terms energy: -72.451571 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -21.503 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: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -273.312862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.312862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.312862 (E_RNA) where: Base-Base interactions energy: -197.662 where: short stacking energy: -81.116 Base-Backbone interact. energy: -0.002 local terms energy: -75.821510 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -259.049463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.049463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.049463 (E_RNA) where: Base-Base interactions energy: -185.662 where: short stacking energy: -80.343 Base-Backbone interact. energy: -0.213 local terms energy: -73.173732 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -82.128078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.128078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.128078 (E_RNA) where: Base-Base interactions energy: -42.156 where: short stacking energy: -17.796 Base-Backbone interact. energy: -1.034 local terms energy: -39.572356 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -6.101 flat angles P-C4'-P energy: -1.666 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -280.398946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.398946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.398946 (E_RNA) where: Base-Base interactions energy: -202.789 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.000 local terms energy: -77.609945 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -12.342 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -279.436958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.436958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.436958 (E_RNA) where: Base-Base interactions energy: -198.344 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.486 local terms energy: -81.039357 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -279.497429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.497429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.497429 (E_RNA) where: Base-Base interactions energy: -203.665 where: short stacking energy: -83.328 Base-Backbone interact. energy: -0.000 local terms energy: -75.832143 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -273.622020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.622020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.622020 (E_RNA) where: Base-Base interactions energy: -194.235 where: short stacking energy: -82.061 Base-Backbone interact. energy: -0.279 local terms energy: -79.107041 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -21.164 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -275.208759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.208759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.208759 (E_RNA) where: Base-Base interactions energy: -204.245 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.000 local terms energy: -71.139027 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -270.433651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.433651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.433651 (E_RNA) where: Base-Base interactions energy: -197.123 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.000 local terms energy: -73.310796 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -264.338406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.338406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.338406 (E_RNA) where: Base-Base interactions energy: -195.570 where: short stacking energy: -76.916 Base-Backbone interact. energy: -0.201 local terms energy: -68.944562 where: bonds (distance) C4'-P energy: -5.754 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -265.362872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.362872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.362872 (E_RNA) where: Base-Base interactions energy: -188.692 where: short stacking energy: -75.236 Base-Backbone interact. energy: -0.000 local terms energy: -76.670541 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -20.517 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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -250.299015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.299015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.299015 (E_RNA) where: Base-Base interactions energy: -187.938 where: short stacking energy: -74.623 Base-Backbone interact. energy: -0.000 local terms energy: -63.136967 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -9.844 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -12.214 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: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -72.855128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.855128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.855128 (E_RNA) where: Base-Base interactions energy: -21.602 where: short stacking energy: -18.105 Base-Backbone interact. energy: 0.191 local terms energy: -51.444285 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -1.362 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: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -278.969190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.969190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.969190 (E_RNA) where: Base-Base interactions energy: -197.505 where: short stacking energy: -80.762 Base-Backbone interact. energy: -0.621 local terms energy: -81.555016 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -275.764358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.764358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.764358 (E_RNA) where: Base-Base interactions energy: -198.899 where: short stacking energy: -80.023 Base-Backbone interact. energy: -0.003 local terms energy: -76.862207 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -271.371727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.371727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.371727 (E_RNA) where: Base-Base interactions energy: -195.795 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.000 local terms energy: -75.576519 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -275.286180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.286180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.286180 (E_RNA) where: Base-Base interactions energy: -197.750 where: short stacking energy: -82.496 Base-Backbone interact. energy: -0.723 local terms energy: -76.813110 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -272.669148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.669148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.669148 (E_RNA) where: Base-Base interactions energy: -194.735 where: short stacking energy: -79.978 Base-Backbone interact. energy: -0.004 local terms energy: -78.083198 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -266.733893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.733893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.733893 (E_RNA) where: Base-Base interactions energy: -196.635 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.003 local terms energy: -70.096145 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -12.204 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -255.915700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.915700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.915700 (E_RNA) where: Base-Base interactions energy: -180.153 where: short stacking energy: -74.420 Base-Backbone interact. energy: -0.000 local terms energy: -75.762935 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -253.967866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.967866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.967866 (E_RNA) where: Base-Base interactions energy: -180.687 where: short stacking energy: -71.589 Base-Backbone interact. energy: -0.001 local terms energy: -73.279842 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -265.906527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.906527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.906527 (E_RNA) where: Base-Base interactions energy: -196.611 where: short stacking energy: -81.484 Base-Backbone interact. energy: -0.000 local terms energy: -71.446929 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -10.091 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: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -83.180236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.180236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.180236 (E_RNA) where: Base-Base interactions energy: -42.601 where: short stacking energy: -27.469 Base-Backbone interact. energy: 1.233 local terms energy: -44.608793 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -10.349 flat angles P-C4'-P energy: -3.999 tors. eta vs tors. theta energy: -2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -279.959644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.959644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.959644 (E_RNA) where: Base-Base interactions energy: -199.948 where: short stacking energy: -75.564 Base-Backbone interact. energy: -0.002 local terms energy: -80.009940 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -275.216178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.216178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.216178 (E_RNA) where: Base-Base interactions energy: -205.289 where: short stacking energy: -82.317 Base-Backbone interact. energy: -0.000 local terms energy: -71.183430 where: bonds (distance) C4'-P energy: -10.044 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -270.744110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.744110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.744110 (E_RNA) where: Base-Base interactions energy: -199.287 where: short stacking energy: -79.888 Base-Backbone interact. energy: -0.000 local terms energy: -71.457168 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -267.951887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.951887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.951887 (E_RNA) where: Base-Base interactions energy: -194.124 where: short stacking energy: -80.932 Base-Backbone interact. energy: -0.007 local terms energy: -75.006840 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -265.026779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.026779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.026779 (E_RNA) where: Base-Base interactions energy: -188.871 where: short stacking energy: -76.103 Base-Backbone interact. energy: -0.000 local terms energy: -76.306743 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -265.122524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.122524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.122524 (E_RNA) where: Base-Base interactions energy: -189.615 where: short stacking energy: -72.618 Base-Backbone interact. energy: -0.001 local terms energy: -75.506950 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -262.901853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.901853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.901853 (E_RNA) where: Base-Base interactions energy: -192.374 where: short stacking energy: -79.158 Base-Backbone interact. energy: -0.015 local terms energy: -70.512636 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -11.655 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -21.008 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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -259.136165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.136165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.136165 (E_RNA) where: Base-Base interactions energy: -191.360 where: short stacking energy: -82.007 Base-Backbone interact. energy: -0.412 local terms energy: -67.364740 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -11.363 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -19.667 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: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -255.905048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.905048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.905048 (E_RNA) where: Base-Base interactions energy: -180.716 where: short stacking energy: -73.580 Base-Backbone interact. energy: -0.000 local terms energy: -75.189364 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -83.923903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.923903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.923903 (E_RNA) where: Base-Base interactions energy: -35.833 where: short stacking energy: -21.165 Base-Backbone interact. energy: -0.324 local terms energy: -47.796322 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -283.250536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.250536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.250536 (E_RNA) where: Base-Base interactions energy: -203.880 where: short stacking energy: -80.766 Base-Backbone interact. energy: -0.238 local terms energy: -79.131686 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -279.877213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.877213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.877213 (E_RNA) where: Base-Base interactions energy: -200.510 where: short stacking energy: -82.740 Base-Backbone interact. energy: -0.412 local terms energy: -78.955471 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -272.878387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.878387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.878387 (E_RNA) where: Base-Base interactions energy: -196.985 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.630 local terms energy: -75.373918 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -269.251925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.251925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.251925 (E_RNA) where: Base-Base interactions energy: -196.786 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.007 local terms energy: -72.458951 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -20.989 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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -265.646137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.646137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.646137 (E_RNA) where: Base-Base interactions energy: -192.682 where: short stacking energy: -72.238 Base-Backbone interact. energy: -0.001 local terms energy: -73.252194 where: bonds (distance) C4'-P energy: -8.905 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -266.311193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.311193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.311193 (E_RNA) where: Base-Base interactions energy: -193.726 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.002 local terms energy: -72.664734 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -7.026 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -261.598512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.598512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.598512 (E_RNA) where: Base-Base interactions energy: -185.390 where: short stacking energy: -76.963 Base-Backbone interact. energy: -0.001 local terms energy: -76.207758 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -12.323 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: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -261.051208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.051208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.051208 (E_RNA) where: Base-Base interactions energy: -191.882 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.000 local terms energy: -69.169637 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -7.996 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -255.469171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.469171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.469171 (E_RNA) where: Base-Base interactions energy: -182.762 where: short stacking energy: -73.962 Base-Backbone interact. energy: -0.000 local terms energy: -72.706937 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -22.654 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: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -79.533184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.533184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.533184 (E_RNA) where: Base-Base interactions energy: -42.391 where: short stacking energy: -26.329 Base-Backbone interact. energy: -0.338 local terms energy: -36.803582 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -283.035111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.035111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.035111 (E_RNA) where: Base-Base interactions energy: -202.640 where: short stacking energy: -79.971 Base-Backbone interact. energy: -0.240 local terms energy: -80.155847 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -275.754373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.754373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.754373 (E_RNA) where: Base-Base interactions energy: -199.764 where: short stacking energy: -82.036 Base-Backbone interact. energy: -0.001 local terms energy: -75.989384 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -282.027054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.027054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.027054 (E_RNA) where: Base-Base interactions energy: -202.467 where: short stacking energy: -81.919 Base-Backbone interact. energy: -0.002 local terms energy: -79.558735 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -274.455271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.455271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.455271 (E_RNA) where: Base-Base interactions energy: -204.833 where: short stacking energy: -82.548 Base-Backbone interact. energy: -0.292 local terms energy: -69.349092 where: bonds (distance) C4'-P energy: -7.087 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -267.950116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.950116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.950116 (E_RNA) where: Base-Base interactions energy: -196.936 where: short stacking energy: -84.453 Base-Backbone interact. energy: -0.619 local terms energy: -72.120662 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -262.752830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.752830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.752830 (E_RNA) where: Base-Base interactions energy: -188.778 where: short stacking energy: -77.145 Base-Backbone interact. energy: -0.041 local terms energy: -73.933329 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -21.276 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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -271.108798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.108798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.108798 (E_RNA) where: Base-Base interactions energy: -193.025 where: short stacking energy: -81.256 Base-Backbone interact. energy: -0.001 local terms energy: -78.666570 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -259.212093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.212093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.212093 (E_RNA) where: Base-Base interactions energy: -199.357 where: short stacking energy: -82.158 Base-Backbone interact. energy: -0.587 local terms energy: -59.434010 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -244.730397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.730397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.730397 (E_RNA) where: Base-Base interactions energy: -176.716 where: short stacking energy: -75.571 Base-Backbone interact. energy: -0.014 local terms energy: -68.716364 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -89.175263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.175263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.175263 (E_RNA) where: Base-Base interactions energy: -39.846 where: short stacking energy: -25.521 Base-Backbone interact. energy: -1.112 local terms energy: -49.496557 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -10.344 flat angles P-C4'-P energy: -10.848 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: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -280.167827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.167827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.167827 (E_RNA) where: Base-Base interactions energy: -196.832 where: short stacking energy: -78.974 Base-Backbone interact. energy: -0.001 local terms energy: -83.335008 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -279.614170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.614170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.614170 (E_RNA) where: Base-Base interactions energy: -203.906 where: short stacking energy: -83.578 Base-Backbone interact. energy: -0.000 local terms energy: -75.708115 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -11.799 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -274.998623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.998623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.998623 (E_RNA) where: Base-Base interactions energy: -197.622 where: short stacking energy: -81.064 Base-Backbone interact. energy: -0.002 local terms energy: -77.445122 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -10.573 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -277.607862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.607862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.607862 (E_RNA) where: Base-Base interactions energy: -201.365 where: short stacking energy: -82.322 Base-Backbone interact. energy: -0.000 local terms energy: -76.242424 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -271.695731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.695731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.695731 (E_RNA) where: Base-Base interactions energy: -193.869 where: short stacking energy: -77.605 Base-Backbone interact. energy: -0.590 local terms energy: -77.236859 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -19.800 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -271.901818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.901818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.901818 (E_RNA) where: Base-Base interactions energy: -196.997 where: short stacking energy: -79.781 Base-Backbone interact. energy: -0.041 local terms energy: -74.864195 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -20.577 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: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -265.274907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.274907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.274907 (E_RNA) where: Base-Base interactions energy: -185.437 where: short stacking energy: -75.308 Base-Backbone interact. energy: -0.280 local terms energy: -79.557679 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -22.828 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -260.731710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.731710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.731710 (E_RNA) where: Base-Base interactions energy: -196.613 where: short stacking energy: -78.389 Base-Backbone interact. energy: -0.575 local terms energy: -64.307178 where: bonds (distance) C4'-P energy: -6.341 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -263.371395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.371395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.371395 (E_RNA) where: Base-Base interactions energy: -195.239 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.000 local terms energy: -68.132172 where: bonds (distance) C4'-P energy: -10.174 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -82.378256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.378256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.378256 (E_RNA) where: Base-Base interactions energy: -40.602 where: short stacking energy: -23.011 Base-Backbone interact. energy: -0.318 local terms energy: -42.064631 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -5.712 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: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -278.781841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.781841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.781841 (E_RNA) where: Base-Base interactions energy: -199.021 where: short stacking energy: -83.350 Base-Backbone interact. energy: -0.632 local terms energy: -79.128719 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -279.929953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.929953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.929953 (E_RNA) where: Base-Base interactions energy: -202.715 where: short stacking energy: -82.510 Base-Backbone interact. energy: -0.000 local terms energy: -79.023100 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -272.721977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.721977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.721977 (E_RNA) where: Base-Base interactions energy: -193.917 where: short stacking energy: -77.191 Base-Backbone interact. energy: -0.000 local terms energy: -78.804544 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -272.436071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.436071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.436071 (E_RNA) where: Base-Base interactions energy: -198.463 where: short stacking energy: -81.889 Base-Backbone interact. energy: -0.000 local terms energy: -73.973273 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -21.593 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -269.105391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.105391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.105391 (E_RNA) where: Base-Base interactions energy: -190.645 where: short stacking energy: -76.180 Base-Backbone interact. energy: -0.453 local terms energy: -78.007932 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -20.660 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: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -270.641938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.641938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.641938 (E_RNA) where: Base-Base interactions energy: -191.835 where: short stacking energy: -77.329 Base-Backbone interact. energy: -0.280 local terms energy: -78.527115 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -22.266 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: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -270.287386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.287386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.287386 (E_RNA) where: Base-Base interactions energy: -190.323 where: short stacking energy: -75.642 Base-Backbone interact. energy: -0.006 local terms energy: -82.883945 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.925 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -252.154184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.154184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.154184 (E_RNA) where: Base-Base interactions energy: -181.246 where: short stacking energy: -73.765 Base-Backbone interact. energy: -0.016 local terms energy: -70.892201 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -243.478279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.478279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.478279 (E_RNA) where: Base-Base interactions energy: -181.246 where: short stacking energy: -71.411 Base-Backbone interact. energy: -0.000 local terms energy: -62.415445 where: bonds (distance) C4'-P energy: -8.080 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -8.594 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: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -79.193399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.193399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.193399 (E_RNA) where: Base-Base interactions energy: -32.925 where: short stacking energy: -26.489 Base-Backbone interact. energy: -0.158 local terms energy: -47.239639 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -9.788 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: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -280.400268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.400268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.400268 (E_RNA) where: Base-Base interactions energy: -200.612 where: short stacking energy: -80.722 Base-Backbone interact. energy: -0.000 local terms energy: -79.980811 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -11.598 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: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -281.444970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.444970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.444970 (E_RNA) where: Base-Base interactions energy: -201.730 where: short stacking energy: -81.349 Base-Backbone interact. energy: -0.000 local terms energy: -79.715304 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -272.453916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.453916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.453916 (E_RNA) where: Base-Base interactions energy: -198.876 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.000 local terms energy: -74.195660 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -8.921 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -272.171731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.171731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.171731 (E_RNA) where: Base-Base interactions energy: -196.609 where: short stacking energy: -80.737 Base-Backbone interact. energy: -0.000 local terms energy: -75.957151 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -10.749 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -267.924419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.924419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.924419 (E_RNA) where: Base-Base interactions energy: -197.885 where: short stacking energy: -80.047 Base-Backbone interact. energy: -0.002 local terms energy: -70.038291 where: bonds (distance) C4'-P energy: -7.701 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -11.619 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -269.345920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.345920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.345920 (E_RNA) where: Base-Base interactions energy: -195.383 where: short stacking energy: -77.185 Base-Backbone interact. energy: -0.009 local terms energy: -74.821035 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -258.974289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.974289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.974289 (E_RNA) where: Base-Base interactions energy: -188.306 where: short stacking energy: -79.431 Base-Backbone interact. energy: -0.002 local terms energy: -72.018650 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -265.001291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.001291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.001291 (E_RNA) where: Base-Base interactions energy: -191.614 where: short stacking energy: -80.667 Base-Backbone interact. energy: -0.003 local terms energy: -73.394362 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -262.569176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.569176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.569176 (E_RNA) where: Base-Base interactions energy: -184.844 where: short stacking energy: -73.991 Base-Backbone interact. energy: -0.016 local terms energy: -77.708711 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -13.090 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -76.858396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.858396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.858396 (E_RNA) where: Base-Base interactions energy: -39.035 where: short stacking energy: -26.267 Base-Backbone interact. energy: 1.484 local terms energy: -40.684363 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -5.532 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -283.479995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.479995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.479995 (E_RNA) where: Base-Base interactions energy: -203.759 where: short stacking energy: -80.575 Base-Backbone interact. energy: -0.000 local terms energy: -79.904274 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -275.174360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.174360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.174360 (E_RNA) where: Base-Base interactions energy: -200.382 where: short stacking energy: -81.678 Base-Backbone interact. energy: -0.016 local terms energy: -74.791094 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -279.964448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.964448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.964448 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -81.011 Base-Backbone interact. energy: -0.279 local terms energy: -78.093074 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -269.016089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.016089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.016089 (E_RNA) where: Base-Base interactions energy: -194.214 where: short stacking energy: -79.259 Base-Backbone interact. energy: -0.306 local terms energy: -74.495804 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -270.178293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.178293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.178293 (E_RNA) where: Base-Base interactions energy: -203.126 where: short stacking energy: -82.287 Base-Backbone interact. energy: -0.000 local terms energy: -67.052683 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -11.821 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -268.459006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.459006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.459006 (E_RNA) where: Base-Base interactions energy: -193.510 where: short stacking energy: -78.534 Base-Backbone interact. energy: -0.001 local terms energy: -75.167808 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -259.641221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.641221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.641221 (E_RNA) where: Base-Base interactions energy: -183.321 where: short stacking energy: -74.847 Base-Backbone interact. energy: -0.591 local terms energy: -77.203077 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -264.634364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.634364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.634364 (E_RNA) where: Base-Base interactions energy: -194.388 where: short stacking energy: -79.985 Base-Backbone interact. energy: -0.412 local terms energy: -70.286270 where: bonds (distance) C4'-P energy: -3.049 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -260.332044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.332044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.332044 (E_RNA) where: Base-Base interactions energy: -192.385 where: short stacking energy: -80.072 Base-Backbone interact. energy: -0.001 local terms energy: -68.086672 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -93.527044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.527044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.527044 (E_RNA) where: Base-Base interactions energy: -49.994 where: short stacking energy: -17.664 Base-Backbone interact. energy: -0.136 local terms energy: -43.396379 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: 0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -278.162224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.162224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.162224 (E_RNA) where: Base-Base interactions energy: -197.908 where: short stacking energy: -75.861 Base-Backbone interact. energy: -0.001 local terms energy: -80.253133 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -22.496 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -276.809482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.809482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.809482 (E_RNA) where: Base-Base interactions energy: -197.937 where: short stacking energy: -76.296 Base-Backbone interact. energy: -0.085 local terms energy: -78.787537 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -276.177748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.177748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.177748 (E_RNA) where: Base-Base interactions energy: -201.019 where: short stacking energy: -82.683 Base-Backbone interact. energy: -0.000 local terms energy: -75.158323 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -10.578 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -269.537162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.537162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.537162 (E_RNA) where: Base-Base interactions energy: -196.413 where: short stacking energy: -79.920 Base-Backbone interact. energy: -0.002 local terms energy: -73.322786 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -271.437925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.437925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.437925 (E_RNA) where: Base-Base interactions energy: -199.290 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.000 local terms energy: -72.147520 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -266.612610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.612610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.612610 (E_RNA) where: Base-Base interactions energy: -193.473 where: short stacking energy: -78.095 Base-Backbone interact. energy: -0.006 local terms energy: -73.383561 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -264.136496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.136496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.136496 (E_RNA) where: Base-Base interactions energy: -197.862 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.002 local terms energy: -66.272017 where: bonds (distance) C4'-P energy: -5.571 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -21.881 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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -262.258992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.258992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.258992 (E_RNA) where: Base-Base interactions energy: -187.109 where: short stacking energy: -78.725 Base-Backbone interact. energy: -0.001 local terms energy: -75.149176 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -11.597 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -252.224215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.224215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.224215 (E_RNA) where: Base-Base interactions energy: -181.307 where: short stacking energy: -71.528 Base-Backbone interact. energy: -0.000 local terms energy: -70.916762 where: bonds (distance) C4'-P energy: -10.991 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -21.625 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: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -95.463602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.463602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.463602 (E_RNA) where: Base-Base interactions energy: -40.700 where: short stacking energy: -27.089 Base-Backbone interact. energy: -0.093 local terms energy: -54.670619 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -7.751 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: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -278.937392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.937392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.937392 (E_RNA) where: Base-Base interactions energy: -202.007 where: short stacking energy: -83.344 Base-Backbone interact. energy: -0.037 local terms energy: -78.208227 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -279.396063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.396063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.396063 (E_RNA) where: Base-Base interactions energy: -198.054 where: short stacking energy: -80.359 Base-Backbone interact. energy: -0.216 local terms energy: -81.126575 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -11.217 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: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -275.719080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.719080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.719080 (E_RNA) where: Base-Base interactions energy: -196.323 where: short stacking energy: -76.940 Base-Backbone interact. energy: -0.000 local terms energy: -79.395405 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -23.821 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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -269.544374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.544374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.544374 (E_RNA) where: Base-Base interactions energy: -201.240 where: short stacking energy: -81.051 Base-Backbone interact. energy: -0.000 local terms energy: -69.924172 where: bonds (distance) C4'-P energy: -10.188 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -272.426886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.426886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.426886 (E_RNA) where: Base-Base interactions energy: -195.731 where: short stacking energy: -80.954 Base-Backbone interact. energy: -0.401 local terms energy: -76.295172 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -268.352841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.352841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.352841 (E_RNA) where: Base-Base interactions energy: -193.540 where: short stacking energy: -80.497 Base-Backbone interact. energy: -0.001 local terms energy: -75.170504 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -8.868 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: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -266.249944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.249944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.249944 (E_RNA) where: Base-Base interactions energy: -188.322 where: short stacking energy: -74.004 Base-Backbone interact. energy: -0.000 local terms energy: -77.928100 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -256.606599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.606599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.606599 (E_RNA) where: Base-Base interactions energy: -191.478 where: short stacking energy: -75.682 Base-Backbone interact. energy: -0.020 local terms energy: -65.447091 where: bonds (distance) C4'-P energy: -6.471 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -244.402864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.402864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.402864 (E_RNA) where: Base-Base interactions energy: -179.976 where: short stacking energy: -73.159 Base-Backbone interact. energy: 2.059 local terms energy: -68.822792 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -105.898224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.898224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.898224 (E_RNA) where: Base-Base interactions energy: -58.690 where: short stacking energy: -27.289 Base-Backbone interact. energy: 0.246 local terms energy: -47.454189 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -11.341 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -284.575935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.575935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.575935 (E_RNA) where: Base-Base interactions energy: -205.062 where: short stacking energy: -84.850 Base-Backbone interact. energy: -0.001 local terms energy: -79.766075 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -277.867344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.867344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.867344 (E_RNA) where: Base-Base interactions energy: -194.733 where: short stacking energy: -81.316 Base-Backbone interact. energy: -0.290 local terms energy: -82.844554 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -276.052850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.052850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.052850 (E_RNA) where: Base-Base interactions energy: -196.578 where: short stacking energy: -80.506 Base-Backbone interact. energy: -0.000 local terms energy: -79.474613 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -14.083 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -269.163791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.163791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.163791 (E_RNA) where: Base-Base interactions energy: -190.259 where: short stacking energy: -77.671 Base-Backbone interact. energy: -0.001 local terms energy: -78.903698 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -13.014 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: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -276.594495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.594495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.594495 (E_RNA) where: Base-Base interactions energy: -196.063 where: short stacking energy: -83.256 Base-Backbone interact. energy: -0.043 local terms energy: -80.488892 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -22.756 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -269.018544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.018544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.018544 (E_RNA) where: Base-Base interactions energy: -188.347 where: short stacking energy: -77.427 Base-Backbone interact. energy: -0.008 local terms energy: -80.663777 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -259.536462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.536462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.536462 (E_RNA) where: Base-Base interactions energy: -192.667 where: short stacking energy: -76.977 Base-Backbone interact. energy: -0.003 local terms energy: -66.866728 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -264.642896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.642896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.642896 (E_RNA) where: Base-Base interactions energy: -194.748 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.001 local terms energy: -69.893490 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -7.924 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -23.279 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -230.119669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.119669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.119669 (E_RNA) where: Base-Base interactions energy: -174.359 where: short stacking energy: -62.597 Base-Backbone interact. energy: -0.178 local terms energy: -57.211817 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -4.881 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: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -133.330760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.330760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.330760 (E_RNA) where: Base-Base interactions energy: -85.210 where: short stacking energy: -25.424 Base-Backbone interact. energy: -0.669 local terms energy: -47.452523 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -1.738 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -284.349503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.349503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.349503 (E_RNA) where: Base-Base interactions energy: -205.927 where: short stacking energy: -82.660 Base-Backbone interact. energy: -0.001 local terms energy: -78.421962 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -278.765238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.765238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.765238 (E_RNA) where: Base-Base interactions energy: -199.643 where: short stacking energy: -82.994 Base-Backbone interact. energy: -0.001 local terms energy: -79.294769 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -272.561187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.561187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.561187 (E_RNA) where: Base-Base interactions energy: -203.138 where: short stacking energy: -85.538 Base-Backbone interact. energy: -0.001 local terms energy: -70.655227 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -9.516 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -279.342200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.342200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.342200 (E_RNA) where: Base-Base interactions energy: -198.439 where: short stacking energy: -81.134 Base-Backbone interact. energy: -0.001 local terms energy: -81.363427 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -270.176420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.176420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.176420 (E_RNA) where: Base-Base interactions energy: -193.950 where: short stacking energy: -81.181 Base-Backbone interact. energy: -0.000 local terms energy: -76.715475 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -270.866538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.866538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.866538 (E_RNA) where: Base-Base interactions energy: -192.830 where: short stacking energy: -80.106 Base-Backbone interact. energy: -0.172 local terms energy: -78.588903 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.605 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: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -257.899112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.899112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.899112 (E_RNA) where: Base-Base interactions energy: -183.696 where: short stacking energy: -73.048 Base-Backbone interact. energy: -0.010 local terms energy: -74.211953 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -226.965917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.965917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.965917 (E_RNA) where: Base-Base interactions energy: -157.444 where: short stacking energy: -56.813 Base-Backbone interact. energy: -0.219 local terms energy: -69.303076 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -11.635 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -15.069 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -252.376333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.376333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.376333 (E_RNA) where: Base-Base interactions energy: -186.676 where: short stacking energy: -76.114 Base-Backbone interact. energy: -0.001 local terms energy: -66.818626 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -176.253779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.253779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.253779 (E_RNA) where: Base-Base interactions energy: -133.230 where: short stacking energy: -52.074 Base-Backbone interact. energy: -0.294 local terms energy: -44.638716 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -282.687172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.687172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.687172 (E_RNA) where: Base-Base interactions energy: -202.838 where: short stacking energy: -84.919 Base-Backbone interact. energy: -0.000 local terms energy: -80.012203 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -276.232787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.232787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.232787 (E_RNA) where: Base-Base interactions energy: -204.850 where: short stacking energy: -86.028 Base-Backbone interact. energy: -0.000 local terms energy: -71.382572 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -275.741466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.741466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.741466 (E_RNA) where: Base-Base interactions energy: -199.129 where: short stacking energy: -79.334 Base-Backbone interact. energy: -0.000 local terms energy: -76.611934 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -21.583 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: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -271.762846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.762846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.762846 (E_RNA) where: Base-Base interactions energy: -201.307 where: short stacking energy: -80.740 Base-Backbone interact. energy: -0.558 local terms energy: -72.490064 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -9.447 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: 2.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -271.784892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.784892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.784892 (E_RNA) where: Base-Base interactions energy: -195.041 where: short stacking energy: -81.280 Base-Backbone interact. energy: -0.001 local terms energy: -76.743182 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -264.739396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.739396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.739396 (E_RNA) where: Base-Base interactions energy: -194.948 where: short stacking energy: -81.687 Base-Backbone interact. energy: -0.006 local terms energy: -69.785214 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -21.152 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: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -219.283753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.283753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.283753 (E_RNA) where: Base-Base interactions energy: -169.880 where: short stacking energy: -56.774 Base-Backbone interact. energy: -0.067 local terms energy: -49.419699 where: bonds (distance) C4'-P energy: -3.836 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -257.931469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.931469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.931469 (E_RNA) where: Base-Base interactions energy: -191.226 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.000 local terms energy: -68.077938 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -5.300 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -198.727377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.727377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.727377 (E_RNA) where: Base-Base interactions energy: -136.650 where: short stacking energy: -54.852 Base-Backbone interact. energy: -0.126 local terms energy: -61.951430 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -251.962941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.962941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.962941 (E_RNA) where: Base-Base interactions energy: -179.612 where: short stacking energy: -69.721 Base-Backbone interact. energy: -0.002 local terms energy: -72.349400 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -20.021 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: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -283.493453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.493453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.493453 (E_RNA) where: Base-Base interactions energy: -204.823 where: short stacking energy: -80.750 Base-Backbone interact. energy: -0.279 local terms energy: -78.616072 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -279.260153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.260153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.260153 (E_RNA) where: Base-Base interactions energy: -203.293 where: short stacking energy: -82.098 Base-Backbone interact. energy: -0.000 local terms energy: -75.967116 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -269.943926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.943926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.943926 (E_RNA) where: Base-Base interactions energy: -196.955 where: short stacking energy: -81.467 Base-Backbone interact. energy: -0.002 local terms energy: -72.987262 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -9.279 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: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -272.418086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.418086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.418086 (E_RNA) where: Base-Base interactions energy: -195.309 where: short stacking energy: -82.491 Base-Backbone interact. energy: -0.160 local terms energy: -76.949433 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -268.977020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.977020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.977020 (E_RNA) where: Base-Base interactions energy: -190.299 where: short stacking energy: -80.159 Base-Backbone interact. energy: -0.001 local terms energy: -78.766930 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -274.208022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.208022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.208022 (E_RNA) where: Base-Base interactions energy: -200.317 where: short stacking energy: -80.625 Base-Backbone interact. energy: -0.000 local terms energy: -73.890708 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -22.794 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -226.063953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.063953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.063953 (E_RNA) where: Base-Base interactions energy: -158.623 where: short stacking energy: -58.344 Base-Backbone interact. energy: 1.688 local terms energy: -69.128891 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -261.737108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.737108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.737108 (E_RNA) where: Base-Base interactions energy: -198.938 where: short stacking energy: -80.862 Base-Backbone interact. energy: -0.000 local terms energy: -62.934124 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -8.946 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -181.751426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.751426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.751426 (E_RNA) where: Base-Base interactions energy: -129.651 where: short stacking energy: -56.822 Base-Backbone interact. energy: -0.143 local terms energy: -53.246006 where: bonds (distance) C4'-P energy: -8.382 bonds (distance) P-C4' energy: -11.399 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -250.129846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.129846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.129846 (E_RNA) where: Base-Base interactions energy: -178.655 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.000 local terms energy: -72.385311 where: bonds (distance) C4'-P energy: -10.125 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -281.893234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.893234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.893234 (E_RNA) where: Base-Base interactions energy: -201.057 where: short stacking energy: -81.211 Base-Backbone interact. energy: -0.000 local terms energy: -80.835662 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -21.630 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: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -279.054626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.054626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.054626 (E_RNA) where: Base-Base interactions energy: -201.657 where: short stacking energy: -80.492 Base-Backbone interact. energy: -0.000 local terms energy: -77.397393 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -278.268791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.268791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.268791 (E_RNA) where: Base-Base interactions energy: -199.990 where: short stacking energy: -81.350 Base-Backbone interact. energy: -0.000 local terms energy: -78.278752 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -279.410287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.410287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.410287 (E_RNA) where: Base-Base interactions energy: -199.484 where: short stacking energy: -81.380 Base-Backbone interact. energy: -0.018 local terms energy: -79.908667 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -21.445 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: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -274.314551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.314551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.314551 (E_RNA) where: Base-Base interactions energy: -199.280 where: short stacking energy: -82.941 Base-Backbone interact. energy: -0.158 local terms energy: -74.877105 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -22.511 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: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -270.769597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.769597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.769597 (E_RNA) where: Base-Base interactions energy: -189.868 where: short stacking energy: -79.485 Base-Backbone interact. energy: -0.569 local terms energy: -80.332711 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -10.690 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -266.733978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.733978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.733978 (E_RNA) where: Base-Base interactions energy: -188.686 where: short stacking energy: -79.880 Base-Backbone interact. energy: -0.000 local terms energy: -78.047172 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -220.252392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.252392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.252392 (E_RNA) where: Base-Base interactions energy: -159.173 where: short stacking energy: -55.883 Base-Backbone interact. energy: -0.148 local terms energy: -60.953286 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -262.705960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.705960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.705960 (E_RNA) where: Base-Base interactions energy: -185.781 where: short stacking energy: -77.996 Base-Backbone interact. energy: -0.001 local terms energy: -78.100724 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -21.021 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -174.181975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.181975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.181975 (E_RNA) where: Base-Base interactions energy: -119.049 where: short stacking energy: -45.448 Base-Backbone interact. energy: -0.141 local terms energy: -56.849397 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -9.856 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -281.301849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.301849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.301849 (E_RNA) where: Base-Base interactions energy: -199.277 where: short stacking energy: -80.216 Base-Backbone interact. energy: -0.238 local terms energy: -82.666031 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -13.430 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: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -278.640622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.640622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.640622 (E_RNA) where: Base-Base interactions energy: -196.064 where: short stacking energy: -77.991 Base-Backbone interact. energy: -0.000 local terms energy: -82.576310 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -272.907021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.907021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.907021 (E_RNA) where: Base-Base interactions energy: -200.592 where: short stacking energy: -83.094 Base-Backbone interact. energy: -0.000 local terms energy: -72.314183 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -277.285958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.285958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.285958 (E_RNA) where: Base-Base interactions energy: -197.360 where: short stacking energy: -77.080 Base-Backbone interact. energy: -0.000 local terms energy: -79.925574 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -268.143723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.143723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.143723 (E_RNA) where: Base-Base interactions energy: -195.098 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.172 local terms energy: -74.374875 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -263.599632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.599632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.599632 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -78.961 Base-Backbone interact. energy: -0.587 local terms energy: -70.138593 where: bonds (distance) C4'-P energy: -8.710 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -271.509202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.509202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.509202 (E_RNA) where: Base-Base interactions energy: -195.304 where: short stacking energy: -77.400 Base-Backbone interact. energy: -0.000 local terms energy: -76.493406 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -263.550143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.550143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.550143 (E_RNA) where: Base-Base interactions energy: -189.964 where: short stacking energy: -78.950 Base-Backbone interact. energy: -0.332 local terms energy: -73.380815 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -183.352033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.352033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.352033 (E_RNA) where: Base-Base interactions energy: -132.362 where: short stacking energy: -41.437 Base-Backbone interact. energy: -0.219 local terms energy: -50.770877 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -5.567 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -173.311290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.311290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.311290 (E_RNA) where: Base-Base interactions energy: -129.319 where: short stacking energy: -44.409 Base-Backbone interact. energy: 0.445 local terms energy: -50.880721 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -280.923244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.923244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.923244 (E_RNA) where: Base-Base interactions energy: -206.462 where: short stacking energy: -83.137 Base-Backbone interact. energy: -0.000 local terms energy: -74.461387 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -21.184 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -277.120678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.120678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.120678 (E_RNA) where: Base-Base interactions energy: -195.662 where: short stacking energy: -80.795 Base-Backbone interact. energy: -0.295 local terms energy: -81.695238 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -275.506261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.506261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.506261 (E_RNA) where: Base-Base interactions energy: -201.719 where: short stacking energy: -82.732 Base-Backbone interact. energy: -0.000 local terms energy: -73.858764 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -275.403001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.403001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.403001 (E_RNA) where: Base-Base interactions energy: -198.182 where: short stacking energy: -81.519 Base-Backbone interact. energy: -0.000 local terms energy: -77.221221 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -266.755928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.755928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.755928 (E_RNA) where: Base-Base interactions energy: -191.144 where: short stacking energy: -81.366 Base-Backbone interact. energy: -0.607 local terms energy: -76.583138 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -267.244825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.244825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.244825 (E_RNA) where: Base-Base interactions energy: -194.779 where: short stacking energy: -79.524 Base-Backbone interact. energy: -0.000 local terms energy: -72.465094 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -267.231144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.231144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.231144 (E_RNA) where: Base-Base interactions energy: -197.521 where: short stacking energy: -83.808 Base-Backbone interact. energy: -0.006 local terms energy: -69.979785 where: bonds (distance) C4'-P energy: -8.130 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 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: -183.082 where: short stacking energy: -74.032 Base-Backbone interact. energy: -0.000 local terms energy: -63.985215 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -3.464 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -252.139854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.139854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.139854 (E_RNA) where: Base-Base interactions energy: -184.810 where: short stacking energy: -77.320 Base-Backbone interact. energy: -0.000 local terms energy: -67.329923 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -158.556703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.556703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.556703 (E_RNA) where: Base-Base interactions energy: -93.320 where: short stacking energy: -44.822 Base-Backbone interact. energy: 0.744 local terms energy: -66.933962 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -11.605 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: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -282.419812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.419812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.419812 (E_RNA) where: Base-Base interactions energy: -201.523 where: short stacking energy: -80.992 Base-Backbone interact. energy: -0.156 local terms energy: -80.740859 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -277.753242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.753242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.753242 (E_RNA) where: Base-Base interactions energy: -201.520 where: short stacking energy: -82.213 Base-Backbone interact. energy: -0.587 local terms energy: -76.478466 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -271.130075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.130075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.130075 (E_RNA) where: Base-Base interactions energy: -197.580 where: short stacking energy: -82.356 Base-Backbone interact. energy: -0.006 local terms energy: -75.234240 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -273.967686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.967686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.967686 (E_RNA) where: Base-Base interactions energy: -201.319 where: short stacking energy: -80.461 Base-Backbone interact. energy: -0.000 local terms energy: -72.940874 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -268.110724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.110724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.110724 (E_RNA) where: Base-Base interactions energy: -191.439 where: short stacking energy: -77.421 Base-Backbone interact. energy: -0.000 local terms energy: -77.113555 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -11.119 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: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -267.903921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.903921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.903921 (E_RNA) where: Base-Base interactions energy: -191.637 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.001 local terms energy: -76.266080 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -258.567365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.567365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.567365 (E_RNA) where: Base-Base interactions energy: -187.449 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.001 local terms energy: -74.520329 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -263.117181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.117181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.117181 (E_RNA) where: Base-Base interactions energy: -192.078 where: short stacking energy: -77.002 Base-Backbone interact. energy: -0.001 local terms energy: -71.344090 where: bonds (distance) C4'-P energy: -8.846 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -12.067 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: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -226.878851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.878851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.878851 (E_RNA) where: Base-Base interactions energy: -167.926 where: short stacking energy: -64.140 Base-Backbone interact. energy: -0.020 local terms energy: -59.817672 where: bonds (distance) C4'-P energy: -9.199 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -11.003 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -152.457377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.457377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.457377 (E_RNA) where: Base-Base interactions energy: -92.606 where: short stacking energy: -41.204 Base-Backbone interact. energy: -0.218 local terms energy: -60.177561 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -280.559305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.559305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.559305 (E_RNA) where: Base-Base interactions energy: -201.765 where: short stacking energy: -79.858 Base-Backbone interact. energy: -0.001 local terms energy: -80.058439 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -281.432320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.432320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.432320 (E_RNA) where: Base-Base interactions energy: -197.979 where: short stacking energy: -81.656 Base-Backbone interact. energy: -0.001 local terms energy: -83.452184 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -274.335826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.335826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.335826 (E_RNA) where: Base-Base interactions energy: -197.953 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.284 local terms energy: -76.099046 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -20.594 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: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -271.489778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.489778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.489778 (E_RNA) where: Base-Base interactions energy: -198.969 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.005 local terms energy: -72.939717 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -273.681241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.681241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.681241 (E_RNA) where: Base-Base interactions energy: -196.965 where: short stacking energy: -78.120 Base-Backbone interact. energy: -0.000 local terms energy: -77.037676 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -14.289 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: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -267.698502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.698502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.698502 (E_RNA) where: Base-Base interactions energy: -190.806 where: short stacking energy: -77.545 Base-Backbone interact. energy: -0.127 local terms energy: -76.801197 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -255.731134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.731134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.731134 (E_RNA) where: Base-Base interactions energy: -193.700 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.011 local terms energy: -66.218082 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -7.736 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -258.702015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.702015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.702015 (E_RNA) where: Base-Base interactions energy: -185.949 where: short stacking energy: -76.400 Base-Backbone interact. energy: -0.151 local terms energy: -72.601669 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -9.872 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: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -242.873093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.873093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.873093 (E_RNA) where: Base-Base interactions energy: -185.872 where: short stacking energy: -76.440 Base-Backbone interact. energy: 0.873 local terms energy: -58.279430 where: bonds (distance) C4'-P energy: -8.846 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -157.454916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.454916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.454916 (E_RNA) where: Base-Base interactions energy: -103.883 where: short stacking energy: -45.651 Base-Backbone interact. energy: -0.262 local terms energy: -53.371780 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -278.537781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.537781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.537781 (E_RNA) where: Base-Base interactions energy: -199.601 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.000 local terms energy: -79.077573 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -277.487768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.487768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.487768 (E_RNA) where: Base-Base interactions energy: -199.185 where: short stacking energy: -81.349 Base-Backbone interact. energy: -0.000 local terms energy: -80.400658 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -274.350958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.350958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.350958 (E_RNA) where: Base-Base interactions energy: -193.531 where: short stacking energy: -74.970 Base-Backbone interact. energy: -0.000 local terms energy: -82.013106 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -274.854860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.854860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.854860 (E_RNA) where: Base-Base interactions energy: -191.148 where: short stacking energy: -79.214 Base-Backbone interact. energy: -0.002 local terms energy: -83.705190 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -278.631207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.631207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.631207 (E_RNA) where: Base-Base interactions energy: -202.033 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.000 local terms energy: -76.598087 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -11.899 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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -269.919026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.919026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.919026 (E_RNA) where: Base-Base interactions energy: -192.269 where: short stacking energy: -79.460 Base-Backbone interact. energy: -0.124 local terms energy: -77.526016 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -252.726055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.726055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.726055 (E_RNA) where: Base-Base interactions energy: -189.282 where: short stacking energy: -74.585 Base-Backbone interact. energy: -0.001 local terms energy: -64.484432 where: bonds (distance) C4'-P energy: -8.988 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -255.968671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.968671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.968671 (E_RNA) where: Base-Base interactions energy: -194.845 where: short stacking energy: -80.924 Base-Backbone interact. energy: -0.393 local terms energy: -60.730648 where: bonds (distance) C4'-P energy: -5.641 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -19.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -250.739639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.739639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.739639 (E_RNA) where: Base-Base interactions energy: -181.495 where: short stacking energy: -70.373 Base-Backbone interact. energy: -0.006 local terms energy: -70.664303 where: bonds (distance) C4'-P energy: -9.310 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -9.353 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: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -165.528350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.528350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.528350 (E_RNA) where: Base-Base interactions energy: -108.501 where: short stacking energy: -43.535 Base-Backbone interact. energy: -0.257 local terms energy: -56.769372 where: bonds (distance) C4'-P energy: -5.565 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -289.357501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.357501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.357501 (E_RNA) where: Base-Base interactions energy: -205.141 where: short stacking energy: -84.455 Base-Backbone interact. energy: -0.000 local terms energy: -84.520428 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -282.686975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.686975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.686975 (E_RNA) where: Base-Base interactions energy: -204.645 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.000 local terms energy: -78.041662 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -282.544075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.544075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.544075 (E_RNA) where: Base-Base interactions energy: -199.833 where: short stacking energy: -81.940 Base-Backbone interact. energy: -0.000 local terms energy: -82.710974 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -273.843846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.843846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.843846 (E_RNA) where: Base-Base interactions energy: -198.644 where: short stacking energy: -82.367 Base-Backbone interact. energy: -0.156 local terms energy: -75.044030 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -20.200 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -271.636388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.636388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.636388 (E_RNA) where: Base-Base interactions energy: -192.739 where: short stacking energy: -76.804 Base-Backbone interact. energy: -0.004 local terms energy: -78.893927 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -261.439916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.439916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.439916 (E_RNA) where: Base-Base interactions energy: -186.843 where: short stacking energy: -75.521 Base-Backbone interact. energy: -0.001 local terms energy: -74.596327 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -264.059611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.059611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.059611 (E_RNA) where: Base-Base interactions energy: -194.347 where: short stacking energy: -75.056 Base-Backbone interact. energy: 1.708 local terms energy: -71.420064 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -254.924812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.924812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.924812 (E_RNA) where: Base-Base interactions energy: -191.588 where: short stacking energy: -77.753 Base-Backbone interact. energy: -0.002 local terms energy: -63.649697 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -8.963 flat angles P-C4'-P energy: -9.725 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: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -259.527811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.527811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.527811 (E_RNA) where: Base-Base interactions energy: -185.506 where: short stacking energy: -75.567 Base-Backbone interact. energy: -0.001 local terms energy: -74.116958 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -192.111572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.111572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.111572 (E_RNA) where: Base-Base interactions energy: -141.441 where: short stacking energy: -52.848 Base-Backbone interact. energy: -0.170 local terms energy: -50.500378 where: bonds (distance) C4'-P energy: -4.491 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -10.160 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -281.450674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.450674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.450674 (E_RNA) where: Base-Base interactions energy: -203.146 where: short stacking energy: -84.996 Base-Backbone interact. energy: -0.172 local terms energy: -79.486806 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -275.378597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.378597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.378597 (E_RNA) where: Base-Base interactions energy: -195.364 where: short stacking energy: -80.794 Base-Backbone interact. energy: -0.457 local terms energy: -79.558317 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -23.332 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -280.001040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.001040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.001040 (E_RNA) where: Base-Base interactions energy: -199.669 where: short stacking energy: -79.957 Base-Backbone interact. energy: -0.000 local terms energy: -81.434025 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -276.972486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.972486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.972486 (E_RNA) where: Base-Base interactions energy: -200.464 where: short stacking energy: -80.887 Base-Backbone interact. energy: -0.000 local terms energy: -76.508330 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -273.100648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.100648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.100648 (E_RNA) where: Base-Base interactions energy: -198.489 where: short stacking energy: -80.604 Base-Backbone interact. energy: -0.001 local terms energy: -74.611096 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -265.966244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.966244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.966244 (E_RNA) where: Base-Base interactions energy: -196.383 where: short stacking energy: -80.999 Base-Backbone interact. energy: -0.000 local terms energy: -70.127419 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -9.465 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -262.826320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.826320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.826320 (E_RNA) where: Base-Base interactions energy: -189.151 where: short stacking energy: -75.620 Base-Backbone interact. energy: -0.003 local terms energy: -74.158501 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -256.930321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.930321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.930321 (E_RNA) where: Base-Base interactions energy: -192.406 where: short stacking energy: -76.385 Base-Backbone interact. energy: -0.000 local terms energy: -64.524690 where: bonds (distance) C4'-P energy: -9.571 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -221.082962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.082962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.082962 (E_RNA) where: Base-Base interactions energy: -150.653 where: short stacking energy: -62.379 Base-Backbone interact. energy: -0.378 local terms energy: -70.052004 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -166.797953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.797953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.797953 (E_RNA) where: Base-Base interactions energy: -115.555 where: short stacking energy: -44.723 Base-Backbone interact. energy: -0.195 local terms energy: -52.093995 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -7.347 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -282.466837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.466837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.466837 (E_RNA) where: Base-Base interactions energy: -203.789 where: short stacking energy: -82.842 Base-Backbone interact. energy: -0.041 local terms energy: -78.637232 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -282.373794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.373794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.373794 (E_RNA) where: Base-Base interactions energy: -198.781 where: short stacking energy: -81.609 Base-Backbone interact. energy: -0.244 local terms energy: -83.348755 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -21.700 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -276.266610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.266610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.266610 (E_RNA) where: Base-Base interactions energy: -194.923 where: short stacking energy: -77.465 Base-Backbone interact. energy: -0.289 local terms energy: -81.054560 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -273.101113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.101113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.101113 (E_RNA) where: Base-Base interactions energy: -199.165 where: short stacking energy: -81.999 Base-Backbone interact. energy: -0.660 local terms energy: -73.285377 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -277.884088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.884088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.884088 (E_RNA) where: Base-Base interactions energy: -200.615 where: short stacking energy: -82.022 Base-Backbone interact. energy: -0.157 local terms energy: -77.111809 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -274.652460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.652460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.652460 (E_RNA) where: Base-Base interactions energy: -200.097 where: short stacking energy: -83.010 Base-Backbone interact. energy: -0.000 local terms energy: -74.690466 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -265.251593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.251593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.251593 (E_RNA) where: Base-Base interactions energy: -194.728 where: short stacking energy: -80.965 Base-Backbone interact. energy: -0.001 local terms energy: -70.522149 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -263.407619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.407619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.407619 (E_RNA) where: Base-Base interactions energy: -188.527 where: short stacking energy: -74.708 Base-Backbone interact. energy: -0.323 local terms energy: -74.838152 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -257.320347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.320347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.320347 (E_RNA) where: Base-Base interactions energy: -191.394 where: short stacking energy: -79.528 Base-Backbone interact. energy: -0.000 local terms energy: -65.925704 where: bonds (distance) C4'-P energy: -9.757 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -19.712 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: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -138.487801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.487801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.487801 (E_RNA) where: Base-Base interactions energy: -87.230 where: short stacking energy: -30.363 Base-Backbone interact. energy: -0.484 local terms energy: -50.773003 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -2.776 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: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -277.709237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.709237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.709237 (E_RNA) where: Base-Base interactions energy: -199.393 where: short stacking energy: -81.229 Base-Backbone interact. energy: -0.000 local terms energy: -78.709136 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -282.767094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.767094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.767094 (E_RNA) where: Base-Base interactions energy: -200.791 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.000 local terms energy: -82.411681 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -274.354715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.354715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.354715 (E_RNA) where: Base-Base interactions energy: -200.843 where: short stacking energy: -81.155 Base-Backbone interact. energy: -0.230 local terms energy: -73.282416 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -275.202794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.202794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.202794 (E_RNA) where: Base-Base interactions energy: -204.435 where: short stacking energy: -84.280 Base-Backbone interact. energy: -0.001 local terms energy: -70.766652 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -264.418747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.418747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.418747 (E_RNA) where: Base-Base interactions energy: -190.771 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.281 local terms energy: -75.551836 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -261.549342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.549342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.549342 (E_RNA) where: Base-Base interactions energy: -191.929 where: short stacking energy: -70.717 Base-Backbone interact. energy: -0.003 local terms energy: -70.298579 where: bonds (distance) C4'-P energy: -10.192 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -268.041603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.041603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.041603 (E_RNA) where: Base-Base interactions energy: -183.136 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.853 local terms energy: -84.298795 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -251.966126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.966126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.966126 (E_RNA) where: Base-Base interactions energy: -187.664 where: short stacking energy: -74.271 Base-Backbone interact. energy: -0.000 local terms energy: -64.302175 where: bonds (distance) C4'-P energy: -9.265 bonds (distance) P-C4' energy: -8.230 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -244.057248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.057248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.057248 (E_RNA) where: Base-Base interactions energy: -181.098 where: short stacking energy: -69.796 Base-Backbone interact. energy: -0.305 local terms energy: -63.155227 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -9.378 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -86.655723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.655723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.655723 (E_RNA) where: Base-Base interactions energy: -45.342 where: short stacking energy: -12.539 Base-Backbone interact. energy: 0.717 local terms energy: -42.304469 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: 4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -279.851953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.851953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.851953 (E_RNA) where: Base-Base interactions energy: -202.488 where: short stacking energy: -83.048 Base-Backbone interact. energy: -0.000 local terms energy: -77.363102 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -278.882921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.882921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.882921 (E_RNA) where: Base-Base interactions energy: -194.704 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.001 local terms energy: -84.178495 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -269.767311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.767311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.767311 (E_RNA) where: Base-Base interactions energy: -194.548 where: short stacking energy: -78.745 Base-Backbone interact. energy: -0.000 local terms energy: -75.219000 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -22.874 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: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -274.605944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.605944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.605944 (E_RNA) where: Base-Base interactions energy: -200.580 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.000 local terms energy: -74.025689 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -270.139397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.139397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.139397 (E_RNA) where: Base-Base interactions energy: -199.532 where: short stacking energy: -80.633 Base-Backbone interact. energy: -0.280 local terms energy: -70.888189 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -258.513270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.513270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.513270 (E_RNA) where: Base-Base interactions energy: -188.028 where: short stacking energy: -66.315 Base-Backbone interact. energy: -0.026 local terms energy: -71.058848 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -9.940 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: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -262.909881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.909881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.909881 (E_RNA) where: Base-Base interactions energy: -193.767 where: short stacking energy: -69.616 Base-Backbone interact. energy: -0.003 local terms energy: -69.140416 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -251.672920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.672920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.672920 (E_RNA) where: Base-Base interactions energy: -189.580 where: short stacking energy: -76.510 Base-Backbone interact. energy: -0.002 local terms energy: -63.127494 where: bonds (distance) C4'-P energy: -3.570 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -20.729 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -216.077188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.077188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.077188 (E_RNA) where: Base-Base interactions energy: -156.355 where: short stacking energy: -54.442 Base-Backbone interact. energy: -0.008 local terms energy: -59.713912 where: bonds (distance) C4'-P energy: -7.937 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -9.812 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -75.094739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.094739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.094739 (E_RNA) where: Base-Base interactions energy: -31.797 where: short stacking energy: -21.395 Base-Backbone interact. energy: 0.952 local terms energy: -44.912873 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -279.932875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.932875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.932875 (E_RNA) where: Base-Base interactions energy: -203.583 where: short stacking energy: -85.086 Base-Backbone interact. energy: -0.001 local terms energy: -76.348816 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -21.790 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -277.537134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.537134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.537134 (E_RNA) where: Base-Base interactions energy: -202.564 where: short stacking energy: -84.068 Base-Backbone interact. energy: -0.000 local terms energy: -74.973006 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -277.084740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.084740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.084740 (E_RNA) where: Base-Base interactions energy: -201.168 where: short stacking energy: -82.196 Base-Backbone interact. energy: -0.211 local terms energy: -75.802130 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -275.134267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.134267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.134267 (E_RNA) where: Base-Base interactions energy: -201.550 where: short stacking energy: -82.131 Base-Backbone interact. energy: -0.000 local terms energy: -75.763587 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -275.308831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.308831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.308831 (E_RNA) where: Base-Base interactions energy: -194.080 where: short stacking energy: -84.029 Base-Backbone interact. energy: -0.002 local terms energy: -81.758774 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -265.257616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.257616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.257616 (E_RNA) where: Base-Base interactions energy: -199.696 where: short stacking energy: -69.401 Base-Backbone interact. energy: -0.045 local terms energy: -65.516337 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -10.919 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -19.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -260.647987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.647987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.647987 (E_RNA) where: Base-Base interactions energy: -190.680 where: short stacking energy: -78.201 Base-Backbone interact. energy: -0.002 local terms energy: -70.089287 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -251.418048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.418048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.418048 (E_RNA) where: Base-Base interactions energy: -188.107 where: short stacking energy: -74.019 Base-Backbone interact. energy: -0.001 local terms energy: -63.875165 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -199.892948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.892948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.892948 (E_RNA) where: Base-Base interactions energy: -137.225 where: short stacking energy: -61.593 Base-Backbone interact. energy: -0.257 local terms energy: -62.537734 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -79.266332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.266332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.266332 (E_RNA) where: Base-Base interactions energy: -33.954 where: short stacking energy: -24.883 Base-Backbone interact. energy: -0.402 local terms energy: -44.910817 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -9.292 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: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -283.010513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.010513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.010513 (E_RNA) where: Base-Base interactions energy: -200.797 where: short stacking energy: -80.170 Base-Backbone interact. energy: -0.041 local terms energy: -82.684692 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -275.541504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.541504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.541504 (E_RNA) where: Base-Base interactions energy: -198.174 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.001 local terms energy: -77.366531 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -279.150006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.150006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.150006 (E_RNA) where: Base-Base interactions energy: -203.316 where: short stacking energy: -82.792 Base-Backbone interact. energy: -0.290 local terms energy: -76.000203 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -274.485197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.485197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.485197 (E_RNA) where: Base-Base interactions energy: -190.589 where: short stacking energy: -77.221 Base-Backbone interact. energy: -0.000 local terms energy: -84.617999 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -272.880274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.880274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.880274 (E_RNA) where: Base-Base interactions energy: -195.012 where: short stacking energy: -80.748 Base-Backbone interact. energy: -0.113 local terms energy: -78.879449 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -263.508263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.508263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.508263 (E_RNA) where: Base-Base interactions energy: -194.756 where: short stacking energy: -81.441 Base-Backbone interact. energy: -0.000 local terms energy: -70.522539 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -267.600059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.600059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.600059 (E_RNA) where: Base-Base interactions energy: -192.208 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.279 local terms energy: -75.112963 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -261.020899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.020899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.020899 (E_RNA) where: Base-Base interactions energy: -192.795 where: short stacking energy: -78.429 Base-Backbone interact. energy: -0.000 local terms energy: -70.361894 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -169.928430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.928430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.928430 (E_RNA) where: Base-Base interactions energy: -112.828 where: short stacking energy: -48.648 Base-Backbone interact. energy: -0.586 local terms energy: -56.514944 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -7.167 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -75.802033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.802033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.802033 (E_RNA) where: Base-Base interactions energy: -32.642 where: short stacking energy: -24.770 Base-Backbone interact. energy: -0.235 local terms energy: -46.565761 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -282.727723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.727723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.727723 (E_RNA) where: Base-Base interactions energy: -201.605 where: short stacking energy: -80.695 Base-Backbone interact. energy: -0.279 local terms energy: -80.843727 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -275.652748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.652748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.652748 (E_RNA) where: Base-Base interactions energy: -200.616 where: short stacking energy: -81.997 Base-Backbone interact. energy: -0.165 local terms energy: -74.872220 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -267.774688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.774688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.774688 (E_RNA) where: Base-Base interactions energy: -190.922 where: short stacking energy: -79.761 Base-Backbone interact. energy: -0.122 local terms energy: -76.730947 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -10.602 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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -270.720022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.720022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.720022 (E_RNA) where: Base-Base interactions energy: -199.772 where: short stacking energy: -79.483 Base-Backbone interact. energy: -0.041 local terms energy: -70.906688 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -22.412 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: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -272.575510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.575510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.575510 (E_RNA) where: Base-Base interactions energy: -197.062 where: short stacking energy: -82.165 Base-Backbone interact. energy: -0.042 local terms energy: -75.471889 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -267.107478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.107478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.107478 (E_RNA) where: Base-Base interactions energy: -193.839 where: short stacking energy: -78.300 Base-Backbone interact. energy: -0.000 local terms energy: -73.431339 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -263.674876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.674876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.674876 (E_RNA) where: Base-Base interactions energy: -186.997 where: short stacking energy: -77.091 Base-Backbone interact. energy: -0.000 local terms energy: -80.044686 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -12.959 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: 3.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -261.255594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.255594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.255594 (E_RNA) where: Base-Base interactions energy: -191.599 where: short stacking energy: -77.324 Base-Backbone interact. energy: -0.022 local terms energy: -69.634605 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -10.780 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -20.470 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: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -209.975919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.975919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.975919 (E_RNA) where: Base-Base interactions energy: -145.789 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.047 local terms energy: -65.306024 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -70.517597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.517597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.517597 (E_RNA) where: Base-Base interactions energy: -32.506 where: short stacking energy: -21.546 Base-Backbone interact. energy: -0.339 local terms energy: -37.672526 where: bonds (distance) C4'-P energy: -3.124 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: 1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -278.318121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.318121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.318121 (E_RNA) where: Base-Base interactions energy: -200.448 where: short stacking energy: -81.789 Base-Backbone interact. energy: -0.122 local terms energy: -79.517897 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -281.976923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.976923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.976923 (E_RNA) where: Base-Base interactions energy: -203.859 where: short stacking energy: -80.679 Base-Backbone interact. energy: -0.041 local terms energy: -78.934909 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -277.835883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.835883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.835883 (E_RNA) where: Base-Base interactions energy: -200.826 where: short stacking energy: -84.596 Base-Backbone interact. energy: -0.001 local terms energy: -77.579178 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -274.981448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.981448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.981448 (E_RNA) where: Base-Base interactions energy: -195.440 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.004 local terms energy: -79.538065 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -266.075503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.075503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.075503 (E_RNA) where: Base-Base interactions energy: -196.104 where: short stacking energy: -76.976 Base-Backbone interact. energy: -0.001 local terms energy: -69.971013 where: bonds (distance) C4'-P energy: -8.000 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -273.565709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.565709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.565709 (E_RNA) where: Base-Base interactions energy: -192.018 where: short stacking energy: -76.591 Base-Backbone interact. energy: -0.163 local terms energy: -81.385229 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -265.246794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.246794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.246794 (E_RNA) where: Base-Base interactions energy: -195.912 where: short stacking energy: -80.269 Base-Backbone interact. energy: -0.857 local terms energy: -70.341000 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -260.729075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.729075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.729075 (E_RNA) where: Base-Base interactions energy: -184.653 where: short stacking energy: -73.750 Base-Backbone interact. energy: -0.712 local terms energy: -75.364753 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -20.006 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: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -213.883145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.883145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.883145 (E_RNA) where: Base-Base interactions energy: -143.369 where: short stacking energy: -58.125 Base-Backbone interact. energy: -0.073 local terms energy: -70.463627 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -70.800935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.800935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.800935 (E_RNA) where: Base-Base interactions energy: -24.126 where: short stacking energy: -21.626 Base-Backbone interact. energy: -0.455 local terms energy: -46.219888 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -280.524573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.524573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.524573 (E_RNA) where: Base-Base interactions energy: -200.376 where: short stacking energy: -84.702 Base-Backbone interact. energy: -0.002 local terms energy: -82.122740 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -275.753928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.753928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.753928 (E_RNA) where: Base-Base interactions energy: -199.974 where: short stacking energy: -80.867 Base-Backbone interact. energy: -0.000 local terms energy: -76.309255 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -276.829294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.829294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.829294 (E_RNA) where: Base-Base interactions energy: -195.408 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.001 local terms energy: -81.420822 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -268.633847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.633847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.633847 (E_RNA) where: Base-Base interactions energy: -193.935 where: short stacking energy: -77.945 Base-Backbone interact. energy: -0.000 local terms energy: -75.238819 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -266.693845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.693845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.693845 (E_RNA) where: Base-Base interactions energy: -196.666 where: short stacking energy: -83.814 Base-Backbone interact. energy: -0.000 local terms energy: -70.027151 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -21.883 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -268.819083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.819083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.819083 (E_RNA) where: Base-Base interactions energy: -197.374 where: short stacking energy: -80.316 Base-Backbone interact. energy: -0.010 local terms energy: -71.435209 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -8.337 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -265.292450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.292450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.292450 (E_RNA) where: Base-Base interactions energy: -198.674 where: short stacking energy: -77.419 Base-Backbone interact. energy: -0.000 local terms energy: -67.118158 where: bonds (distance) C4'-P energy: -6.388 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -256.260545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.260545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.260545 (E_RNA) where: Base-Base interactions energy: -191.771 where: short stacking energy: -76.271 Base-Backbone interact. energy: -0.001 local terms energy: -64.491607 where: bonds (distance) C4'-P energy: -6.706 bonds (distance) P-C4' energy: -8.940 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -259.293868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.293868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.293868 (E_RNA) where: Base-Base interactions energy: -189.577 where: short stacking energy: -74.929 Base-Backbone interact. energy: -0.001 local terms energy: -70.058788 where: bonds (distance) C4'-P energy: -8.648 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -71.894865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.894865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.894865 (E_RNA) where: Base-Base interactions energy: -33.118 where: short stacking energy: -33.118 Base-Backbone interact. energy: -0.192 local terms energy: -39.266165 where: bonds (distance) C4'-P energy: -8.242 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -286.166768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.166768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.166768 (E_RNA) where: Base-Base interactions energy: -205.107 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.001 local terms energy: -81.058666 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -274.271439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.271439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.271439 (E_RNA) where: Base-Base interactions energy: -196.728 where: short stacking energy: -80.936 Base-Backbone interact. energy: -0.001 local terms energy: -78.161849 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -277.225479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.225479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.225479 (E_RNA) where: Base-Base interactions energy: -200.298 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.217 local terms energy: -76.710723 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -277.269041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.269041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.269041 (E_RNA) where: Base-Base interactions energy: -197.167 where: short stacking energy: -81.441 Base-Backbone interact. energy: -0.000 local terms energy: -80.101343 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -268.024714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.024714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.024714 (E_RNA) where: Base-Base interactions energy: -192.403 where: short stacking energy: -73.815 Base-Backbone interact. energy: -0.240 local terms energy: -75.381812 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -260.879681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.879681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.879681 (E_RNA) where: Base-Base interactions energy: -191.834 where: short stacking energy: -76.821 Base-Backbone interact. energy: -0.305 local terms energy: -68.741023 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -22.356 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: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -260.327439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.327439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.327439 (E_RNA) where: Base-Base interactions energy: -192.148 where: short stacking energy: -79.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.899816 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -10.740 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -266.838790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.838790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.838790 (E_RNA) where: Base-Base interactions energy: -196.620 where: short stacking energy: -78.037 Base-Backbone interact. energy: -0.000 local terms energy: -70.791121 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -261.232879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.232879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.232879 (E_RNA) where: Base-Base interactions energy: -190.033 where: short stacking energy: -78.925 Base-Backbone interact. energy: -0.000 local terms energy: -71.200128 where: bonds (distance) C4'-P energy: -8.421 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -64.432315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.432315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.432315 (E_RNA) where: Base-Base interactions energy: -22.534 where: short stacking energy: -14.291 Base-Backbone interact. energy: 2.291 local terms energy: -44.189155 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -1.770 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -279.315560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.315560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.315560 (E_RNA) where: Base-Base interactions energy: -198.321 where: short stacking energy: -77.777 Base-Backbone interact. energy: -0.686 local terms energy: -80.308059 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -282.348576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.348576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.348576 (E_RNA) where: Base-Base interactions energy: -205.506 where: short stacking energy: -80.425 Base-Backbone interact. energy: -0.000 local terms energy: -77.903672 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -273.069011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.069011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.069011 (E_RNA) where: Base-Base interactions energy: -195.789 where: short stacking energy: -78.908 Base-Backbone interact. energy: -0.000 local terms energy: -77.279430 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -275.325859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.325859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.325859 (E_RNA) where: Base-Base interactions energy: -193.744 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.001 local terms energy: -81.580898 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -267.423481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.423481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.423481 (E_RNA) where: Base-Base interactions energy: -197.488 where: short stacking energy: -77.382 Base-Backbone interact. energy: -0.000 local terms energy: -71.994028 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -265.050840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.050840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.050840 (E_RNA) where: Base-Base interactions energy: -195.904 where: short stacking energy: -78.172 Base-Backbone interact. energy: -0.041 local terms energy: -69.106097 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -20.491 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: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -262.895842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.895842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.895842 (E_RNA) where: Base-Base interactions energy: -189.652 where: short stacking energy: -74.099 Base-Backbone interact. energy: -0.179 local terms energy: -73.064736 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -13.214 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: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -259.778885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.778885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.778885 (E_RNA) where: Base-Base interactions energy: -188.043 where: short stacking energy: -75.497 Base-Backbone interact. energy: -0.554 local terms energy: -71.182223 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -10.589 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -21.348 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: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -262.738982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.738982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.738982 (E_RNA) where: Base-Base interactions energy: -193.620 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.279 local terms energy: -68.839882 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -21.395 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: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -83.456900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.456900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.456900 (E_RNA) where: Base-Base interactions energy: -27.557 where: short stacking energy: -24.939 Base-Backbone interact. energy: -0.577 local terms energy: -55.335999 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -282.597337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.597337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.597337 (E_RNA) where: Base-Base interactions energy: -203.443 where: short stacking energy: -85.958 Base-Backbone interact. energy: -0.000 local terms energy: -79.153423 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -12.484 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -277.661031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.661031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.661031 (E_RNA) where: Base-Base interactions energy: -197.883 where: short stacking energy: -81.672 Base-Backbone interact. energy: -0.000 local terms energy: -80.212328 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -278.074634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.074634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.074634 (E_RNA) where: Base-Base interactions energy: -203.553 where: short stacking energy: -79.593 Base-Backbone interact. energy: -0.000 local terms energy: -74.521034 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -8.580 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -266.260822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.260822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.260822 (E_RNA) where: Base-Base interactions energy: -191.319 where: short stacking energy: -75.702 Base-Backbone interact. energy: -0.001 local terms energy: -75.774486 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -267.526908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.526908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.526908 (E_RNA) where: Base-Base interactions energy: -195.641 where: short stacking energy: -78.602 Base-Backbone interact. energy: -0.000 local terms energy: -76.575365 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -264.572511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.572511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.572511 (E_RNA) where: Base-Base interactions energy: -190.341 where: short stacking energy: -76.338 Base-Backbone interact. energy: -0.000 local terms energy: -74.831855 where: bonds (distance) C4'-P energy: -9.181 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -264.226406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.226406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.226406 (E_RNA) where: Base-Base interactions energy: -196.034 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.413 local terms energy: -68.220729 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -255.528888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.528888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.528888 (E_RNA) where: Base-Base interactions energy: -193.822 where: short stacking energy: -77.779 Base-Backbone interact. energy: -0.002 local terms energy: -62.282698 where: bonds (distance) C4'-P energy: -5.480 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -255.586359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.586359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.586359 (E_RNA) where: Base-Base interactions energy: -186.353 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.000 local terms energy: -69.233090 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -10.726 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -21.020 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -66.825186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.825186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.825186 (E_RNA) where: Base-Base interactions energy: -21.435 where: short stacking energy: -14.924 Base-Backbone interact. energy: -0.136 local terms energy: -46.479562 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -285.180190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.180190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.180190 (E_RNA) where: Base-Base interactions energy: -203.825 where: short stacking energy: -85.087 Base-Backbone interact. energy: -0.000 local terms energy: -81.455513 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -277.570222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.570222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.570222 (E_RNA) where: Base-Base interactions energy: -198.617 where: short stacking energy: -79.180 Base-Backbone interact. energy: -0.001 local terms energy: -78.951941 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -20.756 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: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -274.367926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.367926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.367926 (E_RNA) where: Base-Base interactions energy: -201.346 where: short stacking energy: -81.093 Base-Backbone interact. energy: -0.000 local terms energy: -73.021298 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -269.213978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.213978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.213978 (E_RNA) where: Base-Base interactions energy: -197.635 where: short stacking energy: -78.241 Base-Backbone interact. energy: -0.006 local terms energy: -73.279181 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -274.503415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.503415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.503415 (E_RNA) where: Base-Base interactions energy: -195.744 where: short stacking energy: -81.368 Base-Backbone interact. energy: -0.721 local terms energy: -78.689116 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -259.113332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.113332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.113332 (E_RNA) where: Base-Base interactions energy: -192.950 where: short stacking energy: -80.386 Base-Backbone interact. energy: -0.000 local terms energy: -66.799981 where: bonds (distance) C4'-P energy: -7.535 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -261.103104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.103104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.103104 (E_RNA) where: Base-Base interactions energy: -198.581 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.001 local terms energy: -62.566117 where: bonds (distance) C4'-P energy: -9.356 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -258.972348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.972348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.972348 (E_RNA) where: Base-Base interactions energy: -190.692 where: short stacking energy: -77.746 Base-Backbone interact. energy: -0.002 local terms energy: -68.278322 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -21.523 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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -244.314389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.314389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.314389 (E_RNA) where: Base-Base interactions energy: -181.874 where: short stacking energy: -75.988 Base-Backbone interact. energy: -0.881 local terms energy: -63.106496 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -10.748 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -83.973364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.973364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.973364 (E_RNA) where: Base-Base interactions energy: -39.744 where: short stacking energy: -28.264 Base-Backbone interact. energy: -0.059 local terms energy: -44.169661 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -7.445 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -285.074066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.074066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.074066 (E_RNA) where: Base-Base interactions energy: -199.889 where: short stacking energy: -82.630 Base-Backbone interact. energy: -0.122 local terms energy: -85.063011 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -278.102466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.102466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.102466 (E_RNA) where: Base-Base interactions energy: -200.065 where: short stacking energy: -81.970 Base-Backbone interact. energy: -0.000 local terms energy: -78.961952 where: bonds (distance) C4'-P energy: -8.875 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -273.209513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.209513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.209513 (E_RNA) where: Base-Base interactions energy: -195.221 where: short stacking energy: -81.847 Base-Backbone interact. energy: -0.009 local terms energy: -78.995832 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -272.245696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.245696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.245696 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -79.387 Base-Backbone interact. energy: -0.008 local terms energy: -79.318454 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -268.199415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.199415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.199415 (E_RNA) where: Base-Base interactions energy: -192.663 where: short stacking energy: -77.189 Base-Backbone interact. energy: -0.000 local terms energy: -75.979866 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -266.097949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.097949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.097949 (E_RNA) where: Base-Base interactions energy: -190.510 where: short stacking energy: -78.334 Base-Backbone interact. energy: -0.002 local terms energy: -75.854373 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -266.792246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.792246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.792246 (E_RNA) where: Base-Base interactions energy: -190.022 where: short stacking energy: -80.295 Base-Backbone interact. energy: -0.003 local terms energy: -77.463432 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -256.024085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.024085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.024085 (E_RNA) where: Base-Base interactions energy: -185.155 where: short stacking energy: -76.195 Base-Backbone interact. energy: -0.001 local terms energy: -70.868132 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -249.016339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.016339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.016339 (E_RNA) where: Base-Base interactions energy: -187.766 where: short stacking energy: -69.042 Base-Backbone interact. energy: -0.305 local terms energy: -65.379312 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -84.693538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.693538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.693538 (E_RNA) where: Base-Base interactions energy: -26.179 where: short stacking energy: -18.211 Base-Backbone interact. energy: -0.705 local terms energy: -57.809872 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -10.969 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -279.522699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.522699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.522699 (E_RNA) where: Base-Base interactions energy: -194.231 where: short stacking energy: -81.660 Base-Backbone interact. energy: -0.597 local terms energy: -84.694945 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -21.529 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: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -277.028849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.028849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.028849 (E_RNA) where: Base-Base interactions energy: -202.200 where: short stacking energy: -80.364 Base-Backbone interact. energy: -0.003 local terms energy: -74.825262 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -275.959298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.959298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.959298 (E_RNA) where: Base-Base interactions energy: -200.671 where: short stacking energy: -81.999 Base-Backbone interact. energy: -0.122 local terms energy: -75.165947 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -22.873 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: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -273.306522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.306522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.306522 (E_RNA) where: Base-Base interactions energy: -197.886 where: short stacking energy: -78.784 Base-Backbone interact. energy: -0.439 local terms energy: -75.573695 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -10.417 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: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -267.665628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.665628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.665628 (E_RNA) where: Base-Base interactions energy: -200.019 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.001 local terms energy: -67.693158 where: bonds (distance) C4'-P energy: -9.475 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -267.300595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.300595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.300595 (E_RNA) where: Base-Base interactions energy: -196.346 where: short stacking energy: -80.138 Base-Backbone interact. energy: -0.006 local terms energy: -70.948520 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -257.507713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.507713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.507713 (E_RNA) where: Base-Base interactions energy: -193.372 where: short stacking energy: -78.512 Base-Backbone interact. energy: -0.041 local terms energy: -64.238393 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -3.904 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -226.470891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.470891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.470891 (E_RNA) where: Base-Base interactions energy: -160.454 where: short stacking energy: -62.609 Base-Backbone interact. energy: -0.014 local terms energy: -66.002944 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -15.912 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: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -264.558188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.558188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.558188 (E_RNA) where: Base-Base interactions energy: -195.390 where: short stacking energy: -80.678 Base-Backbone interact. energy: -0.003 local terms energy: -69.606537 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -10.187 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -76.343302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.343302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.343302 (E_RNA) where: Base-Base interactions energy: -36.559 where: short stacking energy: -27.793 Base-Backbone interact. energy: -0.218 local terms energy: -42.477627 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -4.640 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -276.964060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.964060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.964060 (E_RNA) where: Base-Base interactions energy: -199.521 where: short stacking energy: -78.979 Base-Backbone interact. energy: -0.000 local terms energy: -78.058567 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -275.448886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.448886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.448886 (E_RNA) where: Base-Base interactions energy: -197.850 where: short stacking energy: -81.636 Base-Backbone interact. energy: -0.242 local terms energy: -77.356449 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -20.333 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: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -276.745483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.745483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.745483 (E_RNA) where: Base-Base interactions energy: -202.952 where: short stacking energy: -82.012 Base-Backbone interact. energy: -0.000 local terms energy: -73.793919 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -12.296 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -274.853816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.853816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.853816 (E_RNA) where: Base-Base interactions energy: -198.073 where: short stacking energy: -81.701 Base-Backbone interact. energy: -0.001 local terms energy: -76.804210 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -274.426747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.426747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.426747 (E_RNA) where: Base-Base interactions energy: -193.197 where: short stacking energy: -80.256 Base-Backbone interact. energy: -0.019 local terms energy: -81.491247 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -265.585188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.585188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.585188 (E_RNA) where: Base-Base interactions energy: -195.062 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.001 local terms energy: -71.220811 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -237.439299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.439299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.439299 (E_RNA) where: Base-Base interactions energy: -171.616 where: short stacking energy: -71.051 Base-Backbone interact. energy: -0.280 local terms energy: -65.595058 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -8.473 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: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -260.019919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.019919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.019919 (E_RNA) where: Base-Base interactions energy: -190.878 where: short stacking energy: -80.172 Base-Backbone interact. energy: -0.000 local terms energy: -69.329218 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -251.551989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.551989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.551989 (E_RNA) where: Base-Base interactions energy: -187.519 where: short stacking energy: -75.239 Base-Backbone interact. energy: -0.575 local terms energy: -63.457864 where: bonds (distance) C4'-P energy: -6.944 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -71.365034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.365034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.365034 (E_RNA) where: Base-Base interactions energy: -28.917 where: short stacking energy: -10.389 Base-Backbone interact. energy: -1.129 local terms energy: -41.318294 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: 2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -286.591008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.591008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.591008 (E_RNA) where: Base-Base interactions energy: -206.096 where: short stacking energy: -86.153 Base-Backbone interact. energy: -0.000 local terms energy: -80.900692 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -278.262503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.262503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.262503 (E_RNA) where: Base-Base interactions energy: -202.117 where: short stacking energy: -82.833 Base-Backbone interact. energy: -0.123 local terms energy: -76.219005 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -273.961745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.961745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.961745 (E_RNA) where: Base-Base interactions energy: -196.648 where: short stacking energy: -79.011 Base-Backbone interact. energy: -0.001 local terms energy: -77.313275 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -12.944 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -277.422490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.422490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.422490 (E_RNA) where: Base-Base interactions energy: -196.907 where: short stacking energy: -83.619 Base-Backbone interact. energy: -0.000 local terms energy: -80.515603 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -11.612 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -271.237442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.237442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.237442 (E_RNA) where: Base-Base interactions energy: -193.478 where: short stacking energy: -76.691 Base-Backbone interact. energy: -0.002 local terms energy: -77.757370 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -265.434022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.434022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.434022 (E_RNA) where: Base-Base interactions energy: -184.785 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.000 local terms energy: -80.648491 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -252.947812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.947812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.947812 (E_RNA) where: Base-Base interactions energy: -188.637 where: short stacking energy: -80.658 Base-Backbone interact. energy: -0.290 local terms energy: -64.020999 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -260.615798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.615798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.615798 (E_RNA) where: Base-Base interactions energy: -193.615 where: short stacking energy: -82.953 Base-Backbone interact. energy: -0.007 local terms energy: -67.537247 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -267.891157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.891157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.891157 (E_RNA) where: Base-Base interactions energy: -189.602 where: short stacking energy: -78.423 Base-Backbone interact. energy: -0.000 local terms energy: -78.288954 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -83.308685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.308685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.308685 (E_RNA) where: Base-Base interactions energy: -40.890 where: short stacking energy: -8.183 Base-Backbone interact. energy: -0.248 local terms energy: -43.074746 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -6.405 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: 0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -282.139537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.139537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.139537 (E_RNA) where: Base-Base interactions energy: -204.412 where: short stacking energy: -83.568 Base-Backbone interact. energy: -0.000 local terms energy: -77.727654 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -20.087 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: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -281.823832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.823832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.823832 (E_RNA) where: Base-Base interactions energy: -199.497 where: short stacking energy: -82.798 Base-Backbone interact. energy: -0.074 local terms energy: -82.526281 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -13.356 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: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -282.993597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.993597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.993597 (E_RNA) where: Base-Base interactions energy: -203.869 where: short stacking energy: -81.980 Base-Backbone interact. energy: -0.239 local terms energy: -78.969510 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -278.666867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.666867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.666867 (E_RNA) where: Base-Base interactions energy: -198.454 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.001 local terms energy: -80.211838 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -270.811195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.811195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.811195 (E_RNA) where: Base-Base interactions energy: -197.547 where: short stacking energy: -80.015 Base-Backbone interact. energy: -0.001 local terms energy: -73.263114 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -261.505424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.505424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.505424 (E_RNA) where: Base-Base interactions energy: -192.406 where: short stacking energy: -78.704 Base-Backbone interact. energy: -0.001 local terms energy: -69.728479 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -266.497501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.497501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.497501 (E_RNA) where: Base-Base interactions energy: -194.614 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.845 local terms energy: -71.732759 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -240.871382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.871382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.871382 (E_RNA) where: Base-Base interactions energy: -177.539 where: short stacking energy: -73.261 Base-Backbone interact. energy: -0.154 local terms energy: -63.178128 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -10.176 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -18.012 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: 290 Temperature: 1.300000 Total energy: -251.696499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.696499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.696499 (E_RNA) where: Base-Base interactions energy: -184.240 where: short stacking energy: -75.407 Base-Backbone interact. energy: -0.177 local terms energy: -67.278960 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -9.437 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -76.997487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.997487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.997487 (E_RNA) where: Base-Base interactions energy: -24.021 where: short stacking energy: -16.722 Base-Backbone interact. energy: -0.491 local terms energy: -56.251659 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: 0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -281.448034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.448034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.448034 (E_RNA) where: Base-Base interactions energy: -204.095 where: short stacking energy: -80.742 Base-Backbone interact. energy: -0.000 local terms energy: -77.352509 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -279.670084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.670084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.670084 (E_RNA) where: Base-Base interactions energy: -203.150 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.041 local terms energy: -76.780996 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -11.526 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: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -274.510887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.510887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.510887 (E_RNA) where: Base-Base interactions energy: -197.269 where: short stacking energy: -81.240 Base-Backbone interact. energy: -0.587 local terms energy: -76.654452 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -9.751 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -270.817629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.817629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.817629 (E_RNA) where: Base-Base interactions energy: -197.957 where: short stacking energy: -83.947 Base-Backbone interact. energy: -0.003 local terms energy: -72.857614 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -271.030483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.030483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.030483 (E_RNA) where: Base-Base interactions energy: -196.211 where: short stacking energy: -80.243 Base-Backbone interact. energy: -0.000 local terms energy: -74.819132 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -12.259 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -267.547365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.547365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.547365 (E_RNA) where: Base-Base interactions energy: -200.315 where: short stacking energy: -79.518 Base-Backbone interact. energy: -0.000 local terms energy: -67.961030 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -257.665677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.665677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.665677 (E_RNA) where: Base-Base interactions energy: -187.569 where: short stacking energy: -76.010 Base-Backbone interact. energy: -0.001 local terms energy: -70.206359 where: bonds (distance) C4'-P energy: -9.853 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -257.412298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.412298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.412298 (E_RNA) where: Base-Base interactions energy: -191.946 where: short stacking energy: -77.958 Base-Backbone interact. energy: -0.189 local terms energy: -65.277181 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -19.433 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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -243.777295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.777295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.777295 (E_RNA) where: Base-Base interactions energy: -192.787 where: short stacking energy: -72.421 Base-Backbone interact. energy: 0.281 local terms energy: -51.270829 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -10.225 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -74.674941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.674941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.674941 (E_RNA) where: Base-Base interactions energy: -33.433 where: short stacking energy: -13.967 Base-Backbone interact. energy: -0.726 local terms energy: -40.515006 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: 0.495 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -280.496769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.496769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.496769 (E_RNA) where: Base-Base interactions energy: -199.417 where: short stacking energy: -84.059 Base-Backbone interact. energy: -0.001 local terms energy: -81.593821 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -276.359883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.359883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.359883 (E_RNA) where: Base-Base interactions energy: -198.523 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.003 local terms energy: -77.834058 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -12.169 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: 292 Temperature: 1.000000 Total energy: -276.980631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.980631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.980631 (E_RNA) where: Base-Base interactions energy: -200.111 where: short stacking energy: -78.510 Base-Backbone interact. energy: -0.608 local terms energy: -76.260801 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -21.815 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -271.375519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.375519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.375519 (E_RNA) where: Base-Base interactions energy: -203.564 where: short stacking energy: -85.533 Base-Backbone interact. energy: -0.001 local terms energy: -68.124143 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -276.096203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.096203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.096203 (E_RNA) where: Base-Base interactions energy: -194.352 where: short stacking energy: -83.764 Base-Backbone interact. energy: -0.296 local terms energy: -81.447745 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -264.549994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.549994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.549994 (E_RNA) where: Base-Base interactions energy: -190.563 where: short stacking energy: -76.769 Base-Backbone interact. energy: -0.001 local terms energy: -75.800788 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -257.135486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.135486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.135486 (E_RNA) where: Base-Base interactions energy: -189.578 where: short stacking energy: -79.141 Base-Backbone interact. energy: -0.787 local terms energy: -66.954082 where: bonds (distance) C4'-P energy: -9.989 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -264.909419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.909419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.909419 (E_RNA) where: Base-Base interactions energy: -183.393 where: short stacking energy: -72.973 Base-Backbone interact. energy: -0.280 local terms energy: -81.237404 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -21.805 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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -242.592247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.592247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.592247 (E_RNA) where: Base-Base interactions energy: -178.359 where: short stacking energy: -61.962 Base-Backbone interact. energy: -0.071 local terms energy: -64.162036 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -73.486116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.486116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.486116 (E_RNA) where: Base-Base interactions energy: -32.136 where: short stacking energy: -19.741 Base-Backbone interact. energy: -0.285 local terms energy: -41.825180 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: 2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -280.430674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.430674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.430674 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -82.029 Base-Backbone interact. energy: -0.007 local terms energy: -78.935629 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -274.632481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.632481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.632481 (E_RNA) where: Base-Base interactions energy: -198.506 where: short stacking energy: -82.097 Base-Backbone interact. energy: -0.000 local terms energy: -76.126366 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -9.885 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -276.657546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.657546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.657546 (E_RNA) where: Base-Base interactions energy: -201.684 where: short stacking energy: -85.404 Base-Backbone interact. energy: -0.001 local terms energy: -75.734657 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -277.460534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.460534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.460534 (E_RNA) where: Base-Base interactions energy: -200.053 where: short stacking energy: -80.841 Base-Backbone interact. energy: -0.162 local terms energy: -77.244929 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -20.519 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -274.676742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.676742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.676742 (E_RNA) where: Base-Base interactions energy: -195.684 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.122 local terms energy: -78.870983 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -13.776 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: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -268.884445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.884445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.884445 (E_RNA) where: Base-Base interactions energy: -194.733 where: short stacking energy: -79.838 Base-Backbone interact. energy: -0.165 local terms energy: -77.189778 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -269.305304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.305304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.305304 (E_RNA) where: Base-Base interactions energy: -193.286 where: short stacking energy: -80.472 Base-Backbone interact. energy: -0.000 local terms energy: -77.449571 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -260.117213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.117213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.117213 (E_RNA) where: Base-Base interactions energy: -187.487 where: short stacking energy: -75.008 Base-Backbone interact. energy: -0.164 local terms energy: -72.466340 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -10.715 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -254.690019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.690019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.690019 (E_RNA) where: Base-Base interactions energy: -185.357 where: short stacking energy: -75.493 Base-Backbone interact. energy: 0.619 local terms energy: -69.951511 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -74.948815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.948815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.948815 (E_RNA) where: Base-Base interactions energy: -23.233 where: short stacking energy: -23.233 Base-Backbone interact. energy: -0.520 local terms energy: -52.874674 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: 0.132 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -281.711796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.711796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.711796 (E_RNA) where: Base-Base interactions energy: -202.635 where: short stacking energy: -84.217 Base-Backbone interact. energy: -0.041 local terms energy: -79.035308 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -280.481773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.481773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.481773 (E_RNA) where: Base-Base interactions energy: -201.351 where: short stacking energy: -84.287 Base-Backbone interact. energy: -0.001 local terms energy: -79.129001 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -274.600023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.600023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.600023 (E_RNA) where: Base-Base interactions energy: -194.476 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.279 local terms energy: -79.844550 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -270.647745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.647745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.647745 (E_RNA) where: Base-Base interactions energy: -199.484 where: short stacking energy: -80.304 Base-Backbone interact. energy: -0.280 local terms energy: -75.012735 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -266.037323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.037323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.037323 (E_RNA) where: Base-Base interactions energy: -193.027 where: short stacking energy: -77.730 Base-Backbone interact. energy: -0.002 local terms energy: -73.008330 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -267.162188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.162188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.162188 (E_RNA) where: Base-Base interactions energy: -192.646 where: short stacking energy: -77.099 Base-Backbone interact. energy: -0.000 local terms energy: -74.515961 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -23.158 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: 294 Temperature: 1.200000 Total energy: -270.995826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.995826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.995826 (E_RNA) where: Base-Base interactions energy: -189.927 where: short stacking energy: -73.650 Base-Backbone interact. energy: -0.001 local terms energy: -81.067633 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -20.425 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: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -258.588011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.588011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.588011 (E_RNA) where: Base-Base interactions energy: -183.482 where: short stacking energy: -73.448 Base-Backbone interact. energy: -0.000 local terms energy: -75.105970 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -20.081 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: 294 Temperature: 1.300000 Total energy: -251.577034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.577034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.577034 (E_RNA) where: Base-Base interactions energy: -184.740 where: short stacking energy: -75.323 Base-Backbone interact. energy: -0.001 local terms energy: -66.836173 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -80.824516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.824516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.824516 (E_RNA) where: Base-Base interactions energy: -41.475 where: short stacking energy: -17.122 Base-Backbone interact. energy: -0.348 local terms energy: -40.271957 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -2.030 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: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -285.635148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.635148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.635148 (E_RNA) where: Base-Base interactions energy: -202.928 where: short stacking energy: -83.031 Base-Backbone interact. energy: -0.002 local terms energy: -82.968125 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -282.737055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.737055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.737055 (E_RNA) where: Base-Base interactions energy: -207.408 where: short stacking energy: -83.919 Base-Backbone interact. energy: -0.122 local terms energy: -75.535657 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -276.301449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.301449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.301449 (E_RNA) where: Base-Base interactions energy: -195.601 where: short stacking energy: -76.802 Base-Backbone interact. energy: -0.576 local terms energy: -80.124995 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -273.266157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.266157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.266157 (E_RNA) where: Base-Base interactions energy: -191.075 where: short stacking energy: -78.512 Base-Backbone interact. energy: -0.127 local terms energy: -82.604379 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -266.724536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.724536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.724536 (E_RNA) where: Base-Base interactions energy: -194.878 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.005 local terms energy: -71.955714 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -273.377843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.377843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.377843 (E_RNA) where: Base-Base interactions energy: -194.372 where: short stacking energy: -77.642 Base-Backbone interact. energy: -0.576 local terms energy: -78.430622 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -264.034190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.034190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.034190 (E_RNA) where: Base-Base interactions energy: -188.521 where: short stacking energy: -70.487 Base-Backbone interact. energy: -0.125 local terms energy: -75.506384 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -258.154495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.154495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.154495 (E_RNA) where: Base-Base interactions energy: -186.758 where: short stacking energy: -76.339 Base-Backbone interact. energy: -0.000 local terms energy: -71.396157 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -21.473 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -253.588302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.588302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.588302 (E_RNA) where: Base-Base interactions energy: -184.035 where: short stacking energy: -74.731 Base-Backbone interact. energy: -0.212 local terms energy: -69.341559 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -71.878026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.878026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.878026 (E_RNA) where: Base-Base interactions energy: -29.334 where: short stacking energy: -20.464 Base-Backbone interact. energy: -0.008 local terms energy: -42.538577 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -9.842 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -281.821291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.821291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.821291 (E_RNA) where: Base-Base interactions energy: -204.060 where: short stacking energy: -84.541 Base-Backbone interact. energy: -0.001 local terms energy: -77.759617 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -274.323296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.323296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.323296 (E_RNA) where: Base-Base interactions energy: -199.989 where: short stacking energy: -79.464 Base-Backbone interact. energy: -0.000 local terms energy: -74.954779 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -10.664 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -276.081627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.081627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.081627 (E_RNA) where: Base-Base interactions energy: -198.255 where: short stacking energy: -81.180 Base-Backbone interact. energy: -0.001 local terms energy: -79.215651 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -278.981018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.981018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.981018 (E_RNA) where: Base-Base interactions energy: -200.123 where: short stacking energy: -81.161 Base-Backbone interact. energy: -0.005 local terms energy: -79.340928 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -269.694052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.694052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.694052 (E_RNA) where: Base-Base interactions energy: -198.608 where: short stacking energy: -76.093 Base-Backbone interact. energy: -0.320 local terms energy: -70.765416 where: bonds (distance) C4'-P energy: -6.873 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -20.339 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: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -269.726173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.726173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.726173 (E_RNA) where: Base-Base interactions energy: -193.271 where: short stacking energy: -82.142 Base-Backbone interact. energy: -0.001 local terms energy: -76.454794 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -261.273395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.273395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.273395 (E_RNA) where: Base-Base interactions energy: -194.458 where: short stacking energy: -76.073 Base-Backbone interact. energy: -0.289 local terms energy: -66.526265 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -21.164 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: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -265.212590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.212590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.212590 (E_RNA) where: Base-Base interactions energy: -193.828 where: short stacking energy: -78.138 Base-Backbone interact. energy: -0.000 local terms energy: -71.383744 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -255.116200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.116200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.116200 (E_RNA) where: Base-Base interactions energy: -186.762 where: short stacking energy: -77.876 Base-Backbone interact. energy: -0.006 local terms energy: -68.348509 where: bonds (distance) C4'-P energy: -7.148 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -11.676 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -85.916557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.916557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.916557 (E_RNA) where: Base-Base interactions energy: -33.647 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.535 local terms energy: -52.253493 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -284.781570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.781570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.781570 (E_RNA) where: Base-Base interactions energy: -206.206 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.001 local terms energy: -78.575362 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -276.058233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.058233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.058233 (E_RNA) where: Base-Base interactions energy: -197.769 where: short stacking energy: -79.609 Base-Backbone interact. energy: -0.721 local terms energy: -79.692955 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -273.761766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.761766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.761766 (E_RNA) where: Base-Base interactions energy: -194.536 where: short stacking energy: -79.341 Base-Backbone interact. energy: -0.160 local terms energy: -79.066335 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -10.786 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: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -267.787203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.787203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.787203 (E_RNA) where: Base-Base interactions energy: -192.883 where: short stacking energy: -80.874 Base-Backbone interact. energy: -0.003 local terms energy: -75.873005 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -267.267652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.267652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.267652 (E_RNA) where: Base-Base interactions energy: -192.986 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.123 local terms energy: -74.157767 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -267.959029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.959029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.959029 (E_RNA) where: Base-Base interactions energy: -197.371 where: short stacking energy: -78.846 Base-Backbone interact. energy: -0.004 local terms energy: -70.584770 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -10.472 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -277.377912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.377912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.377912 (E_RNA) where: Base-Base interactions energy: -197.098 where: short stacking energy: -80.349 Base-Backbone interact. energy: -0.000 local terms energy: -80.279981 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -262.844731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.844731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.844731 (E_RNA) where: Base-Base interactions energy: -185.547 where: short stacking energy: -78.362 Base-Backbone interact. energy: -0.000 local terms energy: -78.177392 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -251.882090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.882090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.882090 (E_RNA) where: Base-Base interactions energy: -185.678 where: short stacking energy: -69.762 Base-Backbone interact. energy: -0.065 local terms energy: -67.898368 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -74.993786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.993786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.993786 (E_RNA) where: Base-Base interactions energy: -32.545 where: short stacking energy: -32.545 Base-Backbone interact. energy: -0.017 local terms energy: -44.008600 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: 0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -282.779052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.779052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.779052 (E_RNA) where: Base-Base interactions energy: -201.928 where: short stacking energy: -82.930 Base-Backbone interact. energy: -0.156 local terms energy: -80.694977 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -10.132 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -278.510315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.510315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.510315 (E_RNA) where: Base-Base interactions energy: -200.862 where: short stacking energy: -83.334 Base-Backbone interact. energy: -0.000 local terms energy: -77.743804 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -275.558887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.558887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.558887 (E_RNA) where: Base-Base interactions energy: -196.897 where: short stacking energy: -80.350 Base-Backbone interact. energy: -0.000 local terms energy: -78.662205 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -279.475545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.475545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.475545 (E_RNA) where: Base-Base interactions energy: -197.401 where: short stacking energy: -77.448 Base-Backbone interact. energy: -0.000 local terms energy: -82.074520 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -21.700 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -268.794739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.794739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.794739 (E_RNA) where: Base-Base interactions energy: -197.423 where: short stacking energy: -79.712 Base-Backbone interact. energy: -0.214 local terms energy: -71.158350 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -264.180863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.180863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.180863 (E_RNA) where: Base-Base interactions energy: -198.156 where: short stacking energy: -81.237 Base-Backbone interact. energy: -0.000 local terms energy: -66.024968 where: bonds (distance) C4'-P energy: -10.068 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -12.732 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -263.040417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.040417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.040417 (E_RNA) where: Base-Base interactions energy: -186.012 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.122 local terms energy: -76.990083 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -262.492963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.492963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.492963 (E_RNA) where: Base-Base interactions energy: -195.094 where: short stacking energy: -81.789 Base-Backbone interact. energy: -0.000 local terms energy: -67.398657 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -11.065 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -258.111835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.111835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.111835 (E_RNA) where: Base-Base interactions energy: -183.414 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.004 local terms energy: -74.693600 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -77.004948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.004948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.004948 (E_RNA) where: Base-Base interactions energy: -39.436 where: short stacking energy: -27.042 Base-Backbone interact. energy: -1.180 local terms energy: -36.694144 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -6.247 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -3.553 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -283.844515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.844515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.844515 (E_RNA) where: Base-Base interactions energy: -200.658 where: short stacking energy: -80.544 Base-Backbone interact. energy: -0.156 local terms energy: -83.030262 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -274.467174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.467174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.467174 (E_RNA) where: Base-Base interactions energy: -196.522 where: short stacking energy: -78.777 Base-Backbone interact. energy: -0.000 local terms energy: -77.945296 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -277.309330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.309330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.309330 (E_RNA) where: Base-Base interactions energy: -201.545 where: short stacking energy: -84.772 Base-Backbone interact. energy: -0.003 local terms energy: -76.456911 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -271.404318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.404318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.404318 (E_RNA) where: Base-Base interactions energy: -199.859 where: short stacking energy: -78.799 Base-Backbone interact. energy: -0.041 local terms energy: -71.503890 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -9.971 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -271.095308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.095308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.095308 (E_RNA) where: Base-Base interactions energy: -200.711 where: short stacking energy: -83.792 Base-Backbone interact. energy: -0.000 local terms energy: -70.554456 where: bonds (distance) C4'-P energy: -9.637 bonds (distance) P-C4' energy: -9.036 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -13.200 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: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -267.947120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.947120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.947120 (E_RNA) where: Base-Base interactions energy: -193.294 where: short stacking energy: -80.457 Base-Backbone interact. energy: -0.630 local terms energy: -74.560248 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -268.109574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.109574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.109574 (E_RNA) where: Base-Base interactions energy: -199.430 where: short stacking energy: -80.610 Base-Backbone interact. energy: -0.000 local terms energy: -68.679257 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -263.508664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.508664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.508664 (E_RNA) where: Base-Base interactions energy: -189.807 where: short stacking energy: -79.496 Base-Backbone interact. energy: -0.000 local terms energy: -73.786688 where: bonds (distance) C4'-P energy: -6.600 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -249.927685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.927685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.927685 (E_RNA) where: Base-Base interactions energy: -177.517 where: short stacking energy: -73.591 Base-Backbone interact. energy: -0.001 local terms energy: -72.410448 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -10.531 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -90.467856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.467856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.467856 (E_RNA) where: Base-Base interactions energy: -49.050 where: short stacking energy: -24.838 Base-Backbone interact. energy: -0.098 local terms energy: -41.674666 where: bonds (distance) C4'-P energy: -7.575 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -282.510591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.510591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.510591 (E_RNA) where: Base-Base interactions energy: -200.421 where: short stacking energy: -81.820 Base-Backbone interact. energy: -0.000 local terms energy: -82.089828 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -278.547789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.547789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.547789 (E_RNA) where: Base-Base interactions energy: -198.962 where: short stacking energy: -81.896 Base-Backbone interact. energy: -0.001 local terms energy: -79.824865 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -277.850410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.850410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.850410 (E_RNA) where: Base-Base interactions energy: -195.148 where: short stacking energy: -79.293 Base-Backbone interact. energy: -0.017 local terms energy: -82.685544 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -269.212753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.212753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.212753 (E_RNA) where: Base-Base interactions energy: -194.118 where: short stacking energy: -78.443 Base-Backbone interact. energy: -0.001 local terms energy: -76.371322 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -264.207257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.207257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.207257 (E_RNA) where: Base-Base interactions energy: -188.585 where: short stacking energy: -80.567 Base-Backbone interact. energy: -0.000 local terms energy: -76.102081 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -11.512 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: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -263.718792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.718792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.718792 (E_RNA) where: Base-Base interactions energy: -194.201 where: short stacking energy: -77.714 Base-Backbone interact. energy: -0.454 local terms energy: -69.063351 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -8.757 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -262.283318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.283318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.283318 (E_RNA) where: Base-Base interactions energy: -194.006 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.041 local terms energy: -68.236781 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -258.402315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.402315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.402315 (E_RNA) where: Base-Base interactions energy: -187.977 where: short stacking energy: -77.586 Base-Backbone interact. energy: -0.410 local terms energy: -71.365098 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -258.184753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.184753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.184753 (E_RNA) where: Base-Base interactions energy: -186.555 where: short stacking energy: -74.094 Base-Backbone interact. energy: -0.003 local terms energy: -71.626025 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -85.339593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.339593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.339593 (E_RNA) where: Base-Base interactions energy: -40.410 where: short stacking energy: -30.761 Base-Backbone interact. energy: -0.188 local terms energy: -47.826622 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -2.807 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -284.543677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.543677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.543677 (E_RNA) where: Base-Base interactions energy: -203.430 where: short stacking energy: -80.360 Base-Backbone interact. energy: -0.576 local terms energy: -80.538541 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -21.413 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -279.307784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.307784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.307784 (E_RNA) where: Base-Base interactions energy: -200.049 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.000 local terms energy: -79.258651 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -11.287 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -275.139918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.139918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.139918 (E_RNA) where: Base-Base interactions energy: -198.180 where: short stacking energy: -78.055 Base-Backbone interact. energy: -0.001 local terms energy: -77.311912 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -275.048995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.048995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.048995 (E_RNA) where: Base-Base interactions energy: -198.773 where: short stacking energy: -84.362 Base-Backbone interact. energy: -0.289 local terms energy: -76.508869 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -262.019103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.019103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.019103 (E_RNA) where: Base-Base interactions energy: -191.970 where: short stacking energy: -79.335 Base-Backbone interact. energy: -0.001 local terms energy: -70.117157 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -269.156312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.156312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.156312 (E_RNA) where: Base-Base interactions energy: -187.078 where: short stacking energy: -80.578 Base-Backbone interact. energy: -0.003 local terms energy: -82.075978 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -267.798365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.798365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.798365 (E_RNA) where: Base-Base interactions energy: -190.239 where: short stacking energy: -75.479 Base-Backbone interact. energy: -0.000 local terms energy: -77.656262 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -261.707366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.707366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.707366 (E_RNA) where: Base-Base interactions energy: -191.207 where: short stacking energy: -74.749 Base-Backbone interact. energy: -0.610 local terms energy: -69.890016 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -9.070 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: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -256.432929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.432929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.432929 (E_RNA) where: Base-Base interactions energy: -190.233 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.001 local terms energy: -66.198970 where: bonds (distance) C4'-P energy: -6.461 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -9.316 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: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -80.157560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.157560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.157560 (E_RNA) where: Base-Base interactions energy: -29.409 where: short stacking energy: -29.409 Base-Backbone interact. energy: -0.095 local terms energy: -52.342051 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -281.113948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.113948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.113948 (E_RNA) where: Base-Base interactions energy: -201.971 where: short stacking energy: -81.217 Base-Backbone interact. energy: -0.000 local terms energy: -81.121148 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -277.060826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.060826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.060826 (E_RNA) where: Base-Base interactions energy: -199.047 where: short stacking energy: -81.113 Base-Backbone interact. energy: -0.000 local terms energy: -78.013465 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -275.543631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.543631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.543631 (E_RNA) where: Base-Base interactions energy: -197.536 where: short stacking energy: -82.094 Base-Backbone interact. energy: -0.001 local terms energy: -79.870036 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -271.989832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.989832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.989832 (E_RNA) where: Base-Base interactions energy: -200.089 where: short stacking energy: -77.874 Base-Backbone interact. energy: -0.000 local terms energy: -72.301378 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -11.613 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -7.210 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: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -269.380670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.380670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.380670 (E_RNA) where: Base-Base interactions energy: -197.487 where: short stacking energy: -77.122 Base-Backbone interact. energy: -0.000 local terms energy: -71.893024 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -20.377 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: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -268.347773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.347773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.347773 (E_RNA) where: Base-Base interactions energy: -192.944 where: short stacking energy: -74.726 Base-Backbone interact. energy: -0.338 local terms energy: -76.989483 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -262.057025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.057025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.057025 (E_RNA) where: Base-Base interactions energy: -194.835 where: short stacking energy: -84.007 Base-Backbone interact. energy: -0.000 local terms energy: -67.221549 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -8.885 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -253.450754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.450754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.450754 (E_RNA) where: Base-Base interactions energy: -193.541 where: short stacking energy: -77.954 Base-Backbone interact. energy: -0.002 local terms energy: -61.021992 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -7.100 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: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -254.938595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.938595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.938595 (E_RNA) where: Base-Base interactions energy: -197.363 where: short stacking energy: -74.078 Base-Backbone interact. energy: -0.001 local terms energy: -58.079181 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -4.354 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -102.016741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.016741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.016741 (E_RNA) where: Base-Base interactions energy: -58.484 where: short stacking energy: -25.804 Base-Backbone interact. energy: -0.541 local terms energy: -42.991205 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: 1.013 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: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -277.847426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.847426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.847426 (E_RNA) where: Base-Base interactions energy: -200.355 where: short stacking energy: -79.266 Base-Backbone interact. energy: -0.000 local terms energy: -77.492605 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -276.489073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.489073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.489073 (E_RNA) where: Base-Base interactions energy: -198.772 where: short stacking energy: -77.626 Base-Backbone interact. energy: -0.001 local terms energy: -78.198354 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -271.989699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.989699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.989699 (E_RNA) where: Base-Base interactions energy: -193.804 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.001 local terms energy: -78.690307 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -282.475099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.475099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.475099 (E_RNA) where: Base-Base interactions energy: -201.488 where: short stacking energy: -80.041 Base-Backbone interact. energy: -0.002 local terms energy: -80.986053 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -9.402 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -266.380957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.380957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.380957 (E_RNA) where: Base-Base interactions energy: -193.198 where: short stacking energy: -79.873 Base-Backbone interact. energy: 0.278 local terms energy: -73.461314 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -8.619 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: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -270.397420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.397420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.397420 (E_RNA) where: Base-Base interactions energy: -197.608 where: short stacking energy: -77.304 Base-Backbone interact. energy: -0.002 local terms energy: -73.088371 where: bonds (distance) C4'-P energy: -10.105 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -11.210 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: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -262.679733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.679733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.679733 (E_RNA) where: Base-Base interactions energy: -190.392 where: short stacking energy: -82.829 Base-Backbone interact. energy: -0.375 local terms energy: -71.912824 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -9.821 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: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -265.213111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.213111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.213111 (E_RNA) where: Base-Base interactions energy: -188.031 where: short stacking energy: -72.081 Base-Backbone interact. energy: -0.295 local terms energy: -77.726746 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -250.621610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.621610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.621610 (E_RNA) where: Base-Base interactions energy: -182.679 where: short stacking energy: -71.825 Base-Backbone interact. energy: -0.004 local terms energy: -67.938425 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -78.835614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.835614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.835614 (E_RNA) where: Base-Base interactions energy: -40.318 where: short stacking energy: -22.755 Base-Backbone interact. energy: -0.436 local terms energy: -38.081694 where: bonds (distance) C4'-P energy: -6.115 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -276.585307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.585307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.585307 (E_RNA) where: Base-Base interactions energy: -199.564 where: short stacking energy: -82.648 Base-Backbone interact. energy: -0.000 local terms energy: -77.730153 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -280.829059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.829059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.829059 (E_RNA) where: Base-Base interactions energy: -202.758 where: short stacking energy: -84.404 Base-Backbone interact. energy: -0.000 local terms energy: -78.979276 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -276.692092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.692092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.692092 (E_RNA) where: Base-Base interactions energy: -195.468 where: short stacking energy: -82.464 Base-Backbone interact. energy: -0.126 local terms energy: -81.755819 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -271.087656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.087656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.087656 (E_RNA) where: Base-Base interactions energy: -194.130 where: short stacking energy: -78.652 Base-Backbone interact. energy: -0.259 local terms energy: -77.914598 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -265.817680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.817680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.817680 (E_RNA) where: Base-Base interactions energy: -190.630 where: short stacking energy: -76.228 Base-Backbone interact. energy: -0.004 local terms energy: -75.767293 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -264.849590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.849590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.849590 (E_RNA) where: Base-Base interactions energy: -187.436 where: short stacking energy: -77.123 Base-Backbone interact. energy: -0.000 local terms energy: -77.474102 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -267.336830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.336830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.336830 (E_RNA) where: Base-Base interactions energy: -192.733 where: short stacking energy: -77.648 Base-Backbone interact. energy: -0.000 local terms energy: -76.006620 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -257.488443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.488443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.488443 (E_RNA) where: Base-Base interactions energy: -184.635 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.130 local terms energy: -73.194507 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -7.571 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: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -222.444264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.444264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.444264 (E_RNA) where: Base-Base interactions energy: -162.190 where: short stacking energy: -63.893 Base-Backbone interact. energy: -0.732 local terms energy: -64.190569 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -72.116443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.116443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.116443 (E_RNA) where: Base-Base interactions energy: -29.952 where: short stacking energy: -16.835 Base-Backbone interact. energy: -0.208 local terms energy: -42.209000 where: bonds (distance) C4'-P energy: -9.046 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: 1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -283.825804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.825804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.825804 (E_RNA) where: Base-Base interactions energy: -201.994 where: short stacking energy: -80.109 Base-Backbone interact. energy: -0.000 local terms energy: -82.468114 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -277.229527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.229527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.229527 (E_RNA) where: Base-Base interactions energy: -196.494 where: short stacking energy: -83.614 Base-Backbone interact. energy: -0.165 local terms energy: -80.910025 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -276.752674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.752674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.752674 (E_RNA) where: Base-Base interactions energy: -195.776 where: short stacking energy: -78.247 Base-Backbone interact. energy: -0.156 local terms energy: -81.322949 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -12.144 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: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -275.345717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.345717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.345717 (E_RNA) where: Base-Base interactions energy: -196.122 where: short stacking energy: -80.406 Base-Backbone interact. energy: -0.000 local terms energy: -80.753022 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -265.196411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.196411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.196411 (E_RNA) where: Base-Base interactions energy: -199.973 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.002 local terms energy: -65.910865 where: bonds (distance) C4'-P energy: -7.988 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -271.282542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.282542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.282542 (E_RNA) where: Base-Base interactions energy: -201.723 where: short stacking energy: -80.591 Base-Backbone interact. energy: -0.000 local terms energy: -70.734908 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -265.760819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.760819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.760819 (E_RNA) where: Base-Base interactions energy: -193.222 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.000 local terms energy: -72.782012 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -264.840968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.840968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.840968 (E_RNA) where: Base-Base interactions energy: -194.319 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.239 local terms energy: -71.503837 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -10.590 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: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -246.917666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.917666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.917666 (E_RNA) where: Base-Base interactions energy: -181.394 where: short stacking energy: -70.990 Base-Backbone interact. energy: -0.005 local terms energy: -65.826436 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -10.160 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -86.262806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.262806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.262806 (E_RNA) where: Base-Base interactions energy: -39.289 where: short stacking energy: -32.002 Base-Backbone interact. energy: 0.533 local terms energy: -47.862256 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -7.873 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -280.662879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.662879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.662879 (E_RNA) where: Base-Base interactions energy: -198.961 where: short stacking energy: -80.140 Base-Backbone interact. energy: -0.001 local terms energy: -81.899905 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -276.274682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.274682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.274682 (E_RNA) where: Base-Base interactions energy: -200.443 where: short stacking energy: -77.430 Base-Backbone interact. energy: -0.157 local terms energy: -76.149064 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -273.246602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.246602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.246602 (E_RNA) where: Base-Base interactions energy: -196.381 where: short stacking energy: -76.501 Base-Backbone interact. energy: -0.001 local terms energy: -77.938046 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -273.709695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.709695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.709695 (E_RNA) where: Base-Base interactions energy: -204.643 where: short stacking energy: -84.975 Base-Backbone interact. energy: -0.001 local terms energy: -69.708972 where: bonds (distance) C4'-P energy: -9.741 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -7.902 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: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -270.766068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.766068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.766068 (E_RNA) where: Base-Base interactions energy: -201.007 where: short stacking energy: -84.044 Base-Backbone interact. energy: -0.005 local terms energy: -71.288924 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -9.273 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -12.969 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: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -268.438424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.438424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.438424 (E_RNA) where: Base-Base interactions energy: -192.618 where: short stacking energy: -75.872 Base-Backbone interact. energy: -0.189 local terms energy: -75.631756 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -9.384 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -13.182 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -264.665552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.665552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.665552 (E_RNA) where: Base-Base interactions energy: -192.753 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.001 local terms energy: -74.305584 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -262.074259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.074259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.074259 (E_RNA) where: Base-Base interactions energy: -190.617 where: short stacking energy: -75.251 Base-Backbone interact. energy: -0.148 local terms energy: -71.309324 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -257.674124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.674124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.674124 (E_RNA) where: Base-Base interactions energy: -193.393 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.575 local terms energy: -64.678527 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -72.453413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.453413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.453413 (E_RNA) where: Base-Base interactions energy: -37.190 where: short stacking energy: -25.479 Base-Backbone interact. energy: -0.122 local terms energy: -35.289049 where: bonds (distance) C4'-P energy: -8.574 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -2.229 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -281.021578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.021578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.021578 (E_RNA) where: Base-Base interactions energy: -202.384 where: short stacking energy: -81.539 Base-Backbone interact. energy: -0.001 local terms energy: -79.112310 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -279.850174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.850174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.850174 (E_RNA) where: Base-Base interactions energy: -201.519 where: short stacking energy: -81.307 Base-Backbone interact. energy: -0.041 local terms energy: -78.289963 where: bonds (distance) C4'-P energy: -9.501 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -279.554166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.554166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.554166 (E_RNA) where: Base-Base interactions energy: -199.414 where: short stacking energy: -80.470 Base-Backbone interact. energy: -0.000 local terms energy: -80.139948 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -22.511 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: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -269.672590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.672590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.672590 (E_RNA) where: Base-Base interactions energy: -196.973 where: short stacking energy: -81.582 Base-Backbone interact. energy: -0.786 local terms energy: -73.839505 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -266.803379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.803379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.803379 (E_RNA) where: Base-Base interactions energy: -192.389 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.292 local terms energy: -74.122303 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -11.552 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -21.541 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: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -270.195120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.195120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.195120 (E_RNA) where: Base-Base interactions energy: -199.077 where: short stacking energy: -75.147 Base-Backbone interact. energy: -0.122 local terms energy: -71.303273 where: bonds (distance) C4'-P energy: -10.615 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -262.527791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.527791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.527791 (E_RNA) where: Base-Base interactions energy: -183.065 where: short stacking energy: -76.795 Base-Backbone interact. energy: -0.001 local terms energy: -79.462028 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -250.346875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.346875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.346875 (E_RNA) where: Base-Base interactions energy: -184.893 where: short stacking energy: -75.822 Base-Backbone interact. energy: -0.000 local terms energy: -67.451327 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -8.830 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: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -247.188133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.188133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.188133 (E_RNA) where: Base-Base interactions energy: -178.876 where: short stacking energy: -72.600 Base-Backbone interact. energy: -0.001 local terms energy: -68.532282 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -9.893 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -74.257940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.257940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.257940 (E_RNA) where: Base-Base interactions energy: -22.971 where: short stacking energy: -22.971 Base-Backbone interact. energy: -0.258 local terms energy: -51.028040 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -284.171662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.171662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.171662 (E_RNA) where: Base-Base interactions energy: -204.105 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.001 local terms energy: -80.065887 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -274.886080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.886080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.886080 (E_RNA) where: Base-Base interactions energy: -195.566 where: short stacking energy: -78.940 Base-Backbone interact. energy: -0.319 local terms energy: -79.000973 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -21.536 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -272.605734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.605734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.605734 (E_RNA) where: Base-Base interactions energy: -194.726 where: short stacking energy: -80.715 Base-Backbone interact. energy: -0.000 local terms energy: -79.432190 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -265.986402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.986402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.986402 (E_RNA) where: Base-Base interactions energy: -188.374 where: short stacking energy: -73.405 Base-Backbone interact. energy: -0.000 local terms energy: -77.612222 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -267.106195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.106195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.106195 (E_RNA) where: Base-Base interactions energy: -191.338 where: short stacking energy: -76.197 Base-Backbone interact. energy: -0.002 local terms energy: -75.765648 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -266.513276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.513276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.513276 (E_RNA) where: Base-Base interactions energy: -197.877 where: short stacking energy: -81.010 Base-Backbone interact. energy: -0.000 local terms energy: -68.636208 where: bonds (distance) C4'-P energy: -6.388 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -272.454704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.454704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.454704 (E_RNA) where: Base-Base interactions energy: -197.183 where: short stacking energy: -82.022 Base-Backbone interact. energy: -0.001 local terms energy: -75.704558 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -255.307436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.307436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.307436 (E_RNA) where: Base-Base interactions energy: -192.357 where: short stacking energy: -80.043 Base-Backbone interact. energy: -0.622 local terms energy: -62.328266 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -18.645 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: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -257.001765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.001765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.001765 (E_RNA) where: Base-Base interactions energy: -186.522 where: short stacking energy: -77.738 Base-Backbone interact. energy: -0.002 local terms energy: -70.894551 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -75.658401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.658401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.658401 (E_RNA) where: Base-Base interactions energy: -32.241 where: short stacking energy: -20.425 Base-Backbone interact. energy: -0.186 local terms energy: -43.231656 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: 2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -280.704599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.704599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.704599 (E_RNA) where: Base-Base interactions energy: -197.760 where: short stacking energy: -76.438 Base-Backbone interact. energy: 0.201 local terms energy: -83.633029 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -280.975559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.975559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.975559 (E_RNA) where: Base-Base interactions energy: -201.091 where: short stacking energy: -80.288 Base-Backbone interact. energy: -0.412 local terms energy: -79.474232 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -275.550731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.550731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.550731 (E_RNA) where: Base-Base interactions energy: -194.895 where: short stacking energy: -79.822 Base-Backbone interact. energy: -0.001 local terms energy: -80.654082 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -10.881 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: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -269.898355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.898355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.898355 (E_RNA) where: Base-Base interactions energy: -188.495 where: short stacking energy: -78.187 Base-Backbone interact. energy: -0.000 local terms energy: -81.402815 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -268.972623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.972623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.972623 (E_RNA) where: Base-Base interactions energy: -196.952 where: short stacking energy: -78.689 Base-Backbone interact. energy: -0.000 local terms energy: -72.020323 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -265.304111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.304111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.304111 (E_RNA) where: Base-Base interactions energy: -195.946 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.001 local terms energy: -70.256097 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -6.106 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: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -260.525200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.525200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.525200 (E_RNA) where: Base-Base interactions energy: -186.991 where: short stacking energy: -73.259 Base-Backbone interact. energy: -0.282 local terms energy: -73.331726 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -258.582928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.582928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.582928 (E_RNA) where: Base-Base interactions energy: -189.029 where: short stacking energy: -79.147 Base-Backbone interact. energy: -0.004 local terms energy: -69.550028 where: bonds (distance) C4'-P energy: -8.660 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -259.327102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.327102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.327102 (E_RNA) where: Base-Base interactions energy: -193.397 where: short stacking energy: -77.253 Base-Backbone interact. energy: -0.000 local terms energy: -66.065728 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -4.733 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: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -73.635792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.635792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.635792 (E_RNA) where: Base-Base interactions energy: -39.480 where: short stacking energy: -31.427 Base-Backbone interact. energy: -0.296 local terms energy: -34.681989 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -4.613 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -280.010256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.010256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.010256 (E_RNA) where: Base-Base interactions energy: -195.191 where: short stacking energy: -81.841 Base-Backbone interact. energy: -0.630 local terms energy: -84.188751 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -20.258 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: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -278.085492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.085492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.085492 (E_RNA) where: Base-Base interactions energy: -201.581 where: short stacking energy: -78.660 Base-Backbone interact. energy: -0.041 local terms energy: -76.616077 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -274.531665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.531665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.531665 (E_RNA) where: Base-Base interactions energy: -198.030 where: short stacking energy: -80.949 Base-Backbone interact. energy: -0.076 local terms energy: -76.426134 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -271.759301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.759301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.759301 (E_RNA) where: Base-Base interactions energy: -194.793 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.238 local terms energy: -76.728453 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -271.437897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.437897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.437897 (E_RNA) where: Base-Base interactions energy: -198.198 where: short stacking energy: -82.200 Base-Backbone interact. energy: -0.001 local terms energy: -74.339900 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -267.487249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.487249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.487249 (E_RNA) where: Base-Base interactions energy: -198.120 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.003 local terms energy: -70.018077 where: bonds (distance) C4'-P energy: -9.733 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -269.931495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.931495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.931495 (E_RNA) where: Base-Base interactions energy: -195.167 where: short stacking energy: -77.418 Base-Backbone interact. energy: -0.000 local terms energy: -74.764115 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -11.392 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -11.590 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: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -259.315006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.315006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.315006 (E_RNA) where: Base-Base interactions energy: -191.984 where: short stacking energy: -76.082 Base-Backbone interact. energy: -0.001 local terms energy: -67.510744 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -10.400 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -246.362142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.362142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.362142 (E_RNA) where: Base-Base interactions energy: -179.440 where: short stacking energy: -73.857 Base-Backbone interact. energy: -0.329 local terms energy: -66.593160 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -74.509858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.509858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.509858 (E_RNA) where: Base-Base interactions energy: -36.342 where: short stacking energy: -24.300 Base-Backbone interact. energy: 0.763 local terms energy: -40.943774 where: bonds (distance) C4'-P energy: -9.976 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: 4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -280.429078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.429078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.429078 (E_RNA) where: Base-Base interactions energy: -201.677 where: short stacking energy: -82.761 Base-Backbone interact. energy: -0.763 local terms energy: -78.945658 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -282.362395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.362395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.362395 (E_RNA) where: Base-Base interactions energy: -205.714 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.001 local terms energy: -76.646992 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -13.962 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: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -276.194956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.194956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.194956 (E_RNA) where: Base-Base interactions energy: -196.975 where: short stacking energy: -78.181 Base-Backbone interact. energy: -0.216 local terms energy: -79.004524 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -279.601293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.601293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.601293 (E_RNA) where: Base-Base interactions energy: -205.162 where: short stacking energy: -84.296 Base-Backbone interact. energy: -0.000 local terms energy: -74.709884 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -276.283087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.283087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.283087 (E_RNA) where: Base-Base interactions energy: -194.889 where: short stacking energy: -80.147 Base-Backbone interact. energy: -0.000 local terms energy: -81.953756 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -260.268800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.268800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.268800 (E_RNA) where: Base-Base interactions energy: -197.450 where: short stacking energy: -80.373 Base-Backbone interact. energy: -0.000 local terms energy: -62.818830 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -6.548 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -11.537 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -263.369962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.369962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.369962 (E_RNA) where: Base-Base interactions energy: -191.982 where: short stacking energy: -75.873 Base-Backbone interact. energy: -0.002 local terms energy: -71.386123 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -262.493094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.493094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.493094 (E_RNA) where: Base-Base interactions energy: -197.317 where: short stacking energy: -77.046 Base-Backbone interact. energy: -0.630 local terms energy: -64.865975 where: bonds (distance) C4'-P energy: -9.349 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -261.570140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.570140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.570140 (E_RNA) where: Base-Base interactions energy: -183.893 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.000 local terms energy: -77.676989 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -83.827447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.827447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.827447 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -27.442 Base-Backbone interact. energy: -0.956 local terms energy: -47.705820 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -280.398647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.398647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.398647 (E_RNA) where: Base-Base interactions energy: -199.969 where: short stacking energy: -86.018 Base-Backbone interact. energy: -0.000 local terms energy: -80.551045 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -282.740581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.740581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.740581 (E_RNA) where: Base-Base interactions energy: -205.801 where: short stacking energy: -83.308 Base-Backbone interact. energy: -0.001 local terms energy: -77.004811 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -276.720470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.720470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.720470 (E_RNA) where: Base-Base interactions energy: -196.150 where: short stacking energy: -81.585 Base-Backbone interact. energy: -0.002 local terms energy: -80.568272 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -20.974 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: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -273.380591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.380591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.380591 (E_RNA) where: Base-Base interactions energy: -197.762 where: short stacking energy: -79.969 Base-Backbone interact. energy: -0.001 local terms energy: -76.584239 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -279.539470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.539470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.539470 (E_RNA) where: Base-Base interactions energy: -204.718 where: short stacking energy: -84.219 Base-Backbone interact. energy: -0.607 local terms energy: -74.214297 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -20.375 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: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -265.839697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.839697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.839697 (E_RNA) where: Base-Base interactions energy: -190.587 where: short stacking energy: -78.726 Base-Backbone interact. energy: -0.001 local terms energy: -75.252024 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -7.227 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -263.729600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.729600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.729600 (E_RNA) where: Base-Base interactions energy: -193.591 where: short stacking energy: -81.584 Base-Backbone interact. energy: -0.289 local terms energy: -72.288343 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -9.334 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -258.088944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.088944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.088944 (E_RNA) where: Base-Base interactions energy: -193.743 where: short stacking energy: -78.641 Base-Backbone interact. energy: -0.005 local terms energy: -70.997282 where: bonds (distance) C4'-P energy: -5.522 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -244.003071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.003071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.003071 (E_RNA) where: Base-Base interactions energy: -179.345 where: short stacking energy: -73.007 Base-Backbone interact. energy: -0.000 local terms energy: -64.658155 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -99.509466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.509466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.509466 (E_RNA) where: Base-Base interactions energy: -57.193 where: short stacking energy: -28.497 Base-Backbone interact. energy: 0.241 local terms energy: -44.059206 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -279.224145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.224145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.224145 (E_RNA) where: Base-Base interactions energy: -200.324 where: short stacking energy: -81.907 Base-Backbone interact. energy: -0.000 local terms energy: -79.617536 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -279.806949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.806949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.806949 (E_RNA) where: Base-Base interactions energy: -199.845 where: short stacking energy: -82.228 Base-Backbone interact. energy: -0.000 local terms energy: -80.694931 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -278.548816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.548816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.548816 (E_RNA) where: Base-Base interactions energy: -197.319 where: short stacking energy: -77.844 Base-Backbone interact. energy: -0.001 local terms energy: -81.229010 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -23.015 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: 313 Temperature: 1.050000 Total energy: -270.325370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.325370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.325370 (E_RNA) where: Base-Base interactions energy: -195.813 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.001 local terms energy: -74.512218 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -20.569 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -272.297034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.297034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.297034 (E_RNA) where: Base-Base interactions energy: -197.768 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.000 local terms energy: -75.003920 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -262.480119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.480119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.480119 (E_RNA) where: Base-Base interactions energy: -189.081 where: short stacking energy: -75.987 Base-Backbone interact. energy: -0.248 local terms energy: -74.173811 where: bonds (distance) C4'-P energy: -8.366 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -267.740374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.740374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.740374 (E_RNA) where: Base-Base interactions energy: -189.418 where: short stacking energy: -74.810 Base-Backbone interact. energy: -0.000 local terms energy: -78.322582 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -265.143003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.143003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.143003 (E_RNA) where: Base-Base interactions energy: -190.022 where: short stacking energy: -74.000 Base-Backbone interact. energy: -0.000 local terms energy: -75.738406 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -255.343370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.343370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.343370 (E_RNA) where: Base-Base interactions energy: -188.460 where: short stacking energy: -76.061 Base-Backbone interact. energy: -0.001 local terms energy: -69.173310 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -79.387848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.387848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.387848 (E_RNA) where: Base-Base interactions energy: -37.641 where: short stacking energy: -16.539 Base-Backbone interact. energy: 0.086 local terms energy: -42.274744 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -283.766742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.766742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.766742 (E_RNA) where: Base-Base interactions energy: -198.197 where: short stacking energy: -78.840 Base-Backbone interact. energy: -0.000 local terms energy: -85.569350 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -275.439398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.439398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.439398 (E_RNA) where: Base-Base interactions energy: -197.650 where: short stacking energy: -77.765 Base-Backbone interact. energy: -0.940 local terms energy: -76.849976 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -279.892032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.892032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.892032 (E_RNA) where: Base-Base interactions energy: -208.506 where: short stacking energy: -86.341 Base-Backbone interact. energy: -0.001 local terms energy: -71.385134 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -19.815 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -270.950034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.950034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.950034 (E_RNA) where: Base-Base interactions energy: -196.396 where: short stacking energy: -79.972 Base-Backbone interact. energy: -0.041 local terms energy: -74.512959 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -269.253339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.253339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.253339 (E_RNA) where: Base-Base interactions energy: -191.423 where: short stacking energy: -73.332 Base-Backbone interact. energy: -0.153 local terms energy: -77.677705 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -266.811620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.811620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.811620 (E_RNA) where: Base-Base interactions energy: -191.178 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.157 local terms energy: -75.476961 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -20.230 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: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -260.464579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.464579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.464579 (E_RNA) where: Base-Base interactions energy: -193.605 where: short stacking energy: -81.135 Base-Backbone interact. energy: -0.001 local terms energy: -67.067417 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -258.558465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.558465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.558465 (E_RNA) where: Base-Base interactions energy: -194.640 where: short stacking energy: -81.132 Base-Backbone interact. energy: -0.000 local terms energy: -63.918319 where: bonds (distance) C4'-P energy: -3.193 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -21.406 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: 314 Temperature: 1.300000 Total energy: -257.628495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.628495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.628495 (E_RNA) where: Base-Base interactions energy: -191.672 where: short stacking energy: -77.008 Base-Backbone interact. energy: -0.005 local terms energy: -65.951991 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -9.645 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -86.687092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.687092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.687092 (E_RNA) where: Base-Base interactions energy: -42.500 where: short stacking energy: -29.705 Base-Backbone interact. energy: -0.305 local terms energy: -43.882060 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -8.976 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -5.138 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: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -282.537927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.537927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.537927 (E_RNA) where: Base-Base interactions energy: -197.547 where: short stacking energy: -81.350 Base-Backbone interact. energy: -0.001 local terms energy: -84.990296 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -23.715 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: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -275.947107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.947107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.947107 (E_RNA) where: Base-Base interactions energy: -195.093 where: short stacking energy: -75.748 Base-Backbone interact. energy: -0.017 local terms energy: -80.836795 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -277.858055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.858055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.858055 (E_RNA) where: Base-Base interactions energy: -200.236 where: short stacking energy: -81.109 Base-Backbone interact. energy: -0.001 local terms energy: -77.949042 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -272.254024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.254024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.254024 (E_RNA) where: Base-Base interactions energy: -194.041 where: short stacking energy: -81.610 Base-Backbone interact. energy: -0.591 local terms energy: -78.040452 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -269.804554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.804554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.804554 (E_RNA) where: Base-Base interactions energy: -197.382 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.000 local terms energy: -72.422704 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -9.227 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: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -265.893044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.893044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.893044 (E_RNA) where: Base-Base interactions energy: -191.531 where: short stacking energy: -80.249 Base-Backbone interact. energy: -0.077 local terms energy: -74.284785 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -261.482054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.482054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.482054 (E_RNA) where: Base-Base interactions energy: -188.742 where: short stacking energy: -76.006 Base-Backbone interact. energy: -0.575 local terms energy: -72.165510 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -259.786266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.786266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.786266 (E_RNA) where: Base-Base interactions energy: -190.622 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.148 local terms energy: -69.223656 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -9.272 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -252.880064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.880064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.880064 (E_RNA) where: Base-Base interactions energy: -190.742 where: short stacking energy: -77.462 Base-Backbone interact. energy: -0.239 local terms energy: -61.899575 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -9.474 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -89.518856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.518856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.518856 (E_RNA) where: Base-Base interactions energy: -48.903 where: short stacking energy: -34.977 Base-Backbone interact. energy: -0.056 local terms energy: -43.509156 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.949 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -284.110476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.110476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.110476 (E_RNA) where: Base-Base interactions energy: -202.015 where: short stacking energy: -81.623 Base-Backbone interact. energy: -0.000 local terms energy: -82.095692 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -22.187 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: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -280.374743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.374743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.374743 (E_RNA) where: Base-Base interactions energy: -198.362 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.002 local terms energy: -82.019710 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -276.307003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.307003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.307003 (E_RNA) where: Base-Base interactions energy: -197.905 where: short stacking energy: -80.588 Base-Backbone interact. energy: -0.001 local terms energy: -78.400861 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -272.805747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.805747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.805747 (E_RNA) where: Base-Base interactions energy: -194.718 where: short stacking energy: -79.456 Base-Backbone interact. energy: -0.004 local terms energy: -78.537814 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -266.308493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.308493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.308493 (E_RNA) where: Base-Base interactions energy: -190.579 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.307 local terms energy: -77.080576 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -274.470054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.470054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.470054 (E_RNA) where: Base-Base interactions energy: -195.261 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.000 local terms energy: -79.669262 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -261.539679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.539679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.539679 (E_RNA) where: Base-Base interactions energy: -186.523 where: short stacking energy: -74.643 Base-Backbone interact. energy: -0.001 local terms energy: -75.015571 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -264.424733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.424733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.424733 (E_RNA) where: Base-Base interactions energy: -196.228 where: short stacking energy: -78.494 Base-Backbone interact. energy: -0.001 local terms energy: -68.195376 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -22.591 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -255.020922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.020922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.020922 (E_RNA) where: Base-Base interactions energy: -189.993 where: short stacking energy: -77.491 Base-Backbone interact. energy: -0.007 local terms energy: -65.021090 where: bonds (distance) C4'-P energy: -8.104 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -19.216 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: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -79.352741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.352741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.352741 (E_RNA) where: Base-Base interactions energy: -42.913 where: short stacking energy: -24.834 Base-Backbone interact. energy: 1.578 local terms energy: -38.369284 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -3.838 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: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -283.718375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.718375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.718375 (E_RNA) where: Base-Base interactions energy: -202.134 where: short stacking energy: -84.163 Base-Backbone interact. energy: -0.000 local terms energy: -81.583619 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -278.080039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.080039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.080039 (E_RNA) where: Base-Base interactions energy: -196.386 where: short stacking energy: -81.812 Base-Backbone interact. energy: -0.000 local terms energy: -81.694041 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.473 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -282.641135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.641135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.641135 (E_RNA) where: Base-Base interactions energy: -200.447 where: short stacking energy: -84.254 Base-Backbone interact. energy: -0.786 local terms energy: -81.445040 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -276.097125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.097125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.097125 (E_RNA) where: Base-Base interactions energy: -195.300 where: short stacking energy: -82.634 Base-Backbone interact. energy: -0.023 local terms energy: -80.773723 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -278.457565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.457565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.457565 (E_RNA) where: Base-Base interactions energy: -198.339 where: short stacking energy: -83.040 Base-Backbone interact. energy: -0.122 local terms energy: -80.341862 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -272.703388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.703388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.703388 (E_RNA) where: Base-Base interactions energy: -198.861 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.000 local terms energy: -74.592318 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -263.490000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.490000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.490000 (E_RNA) where: Base-Base interactions energy: -185.736 where: short stacking energy: -78.029 Base-Backbone interact. energy: -0.000 local terms energy: -78.841441 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -258.963046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.963046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.963046 (E_RNA) where: Base-Base interactions energy: -186.014 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.279 local terms energy: -73.294791 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -8.101 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -244.520536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.520536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.520536 (E_RNA) where: Base-Base interactions energy: -182.766 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.591 local terms energy: -61.418219 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -78.369952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.369952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.369952 (E_RNA) where: Base-Base interactions energy: -33.654 where: short stacking energy: -15.332 Base-Backbone interact. energy: -0.277 local terms energy: -44.843167 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: 1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -281.349194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.349194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.349194 (E_RNA) where: Base-Base interactions energy: -204.008 where: short stacking energy: -80.296 Base-Backbone interact. energy: -0.000 local terms energy: -77.340823 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -277.029204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.029204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.029204 (E_RNA) where: Base-Base interactions energy: -193.324 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.000 local terms energy: -83.947738 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -276.836398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.836398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.836398 (E_RNA) where: Base-Base interactions energy: -196.703 where: short stacking energy: -79.448 Base-Backbone interact. energy: -0.000 local terms energy: -80.612075 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -281.123334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.123334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.123334 (E_RNA) where: Base-Base interactions energy: -201.234 where: short stacking energy: -83.077 Base-Backbone interact. energy: -0.574 local terms energy: -79.352240 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -271.118740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.118740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.118740 (E_RNA) where: Base-Base interactions energy: -195.887 where: short stacking energy: -81.727 Base-Backbone interact. energy: -0.001 local terms energy: -76.068631 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -265.347815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.347815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.347815 (E_RNA) where: Base-Base interactions energy: -186.954 where: short stacking energy: -76.762 Base-Backbone interact. energy: -0.017 local terms energy: -78.797513 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -11.546 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: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -261.102090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.102090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.102090 (E_RNA) where: Base-Base interactions energy: -187.951 where: short stacking energy: -74.349 Base-Backbone interact. energy: -0.000 local terms energy: -73.161002 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -254.716989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.716989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.716989 (E_RNA) where: Base-Base interactions energy: -181.072 where: short stacking energy: -73.632 Base-Backbone interact. energy: -0.367 local terms energy: -73.277561 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -255.271469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.271469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.271469 (E_RNA) where: Base-Base interactions energy: -184.923 where: short stacking energy: -76.028 Base-Backbone interact. energy: -0.036 local terms energy: -70.817364 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -70.318486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.318486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.318486 (E_RNA) where: Base-Base interactions energy: -30.738 where: short stacking energy: -15.791 Base-Backbone interact. energy: -0.351 local terms energy: -40.073074 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -9.436 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: 2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -282.420997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.420997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.420997 (E_RNA) where: Base-Base interactions energy: -198.621 where: short stacking energy: -80.774 Base-Backbone interact. energy: -0.001 local terms energy: -83.799091 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -278.682866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.682866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.682866 (E_RNA) where: Base-Base interactions energy: -202.402 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.000 local terms energy: -76.281215 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -278.981012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.981012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.981012 (E_RNA) where: Base-Base interactions energy: -199.350 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.051 local terms energy: -79.579033 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -275.726580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.726580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.726580 (E_RNA) where: Base-Base interactions energy: -199.220 where: short stacking energy: -81.293 Base-Backbone interact. energy: -0.250 local terms energy: -76.917081 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -268.925061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.925061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.925061 (E_RNA) where: Base-Base interactions energy: -199.039 where: short stacking energy: -82.491 Base-Backbone interact. energy: -0.000 local terms energy: -69.885742 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -274.131984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.131984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.131984 (E_RNA) where: Base-Base interactions energy: -197.640 where: short stacking energy: -79.228 Base-Backbone interact. energy: -0.238 local terms energy: -76.771026 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -269.255586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.255586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.255586 (E_RNA) where: Base-Base interactions energy: -192.568 where: short stacking energy: -77.120 Base-Backbone interact. energy: -0.574 local terms energy: -76.113675 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -253.999325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.999325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.999325 (E_RNA) where: Base-Base interactions energy: -181.568 where: short stacking energy: -70.923 Base-Backbone interact. energy: -0.122 local terms energy: -73.051326 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -259.624300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.624300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.624300 (E_RNA) where: Base-Base interactions energy: -198.188 where: short stacking energy: -76.846 Base-Backbone interact. energy: -0.003 local terms energy: -62.345963 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -79.748754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.748754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.748754 (E_RNA) where: Base-Base interactions energy: -39.499 where: short stacking energy: -19.201 Base-Backbone interact. energy: -0.130 local terms energy: -40.736604 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -7.608 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -288.109051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.109051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.109051 (E_RNA) where: Base-Base interactions energy: -208.856 where: short stacking energy: -85.475 Base-Backbone interact. energy: -0.000 local terms energy: -79.252497 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -12.666 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: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -281.962380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.962380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.962380 (E_RNA) where: Base-Base interactions energy: -201.069 where: short stacking energy: -79.211 Base-Backbone interact. energy: -0.170 local terms energy: -80.723484 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -277.924195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.924195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.924195 (E_RNA) where: Base-Base interactions energy: -198.897 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.238 local terms energy: -78.951776 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -277.116878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.116878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.116878 (E_RNA) where: Base-Base interactions energy: -197.580 where: short stacking energy: -84.791 Base-Backbone interact. energy: -0.575 local terms energy: -80.266298 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -274.790836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.790836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.790836 (E_RNA) where: Base-Base interactions energy: -201.245 where: short stacking energy: -80.744 Base-Backbone interact. energy: -0.000 local terms energy: -73.590397 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -263.687536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.687536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.687536 (E_RNA) where: Base-Base interactions energy: -195.888 where: short stacking energy: -79.864 Base-Backbone interact. energy: -0.000 local terms energy: -68.130722 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -248.529810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.529810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.529810 (E_RNA) where: Base-Base interactions energy: -185.320 where: short stacking energy: -72.556 Base-Backbone interact. energy: -0.015 local terms energy: -63.223131 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -255.486032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.486032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.486032 (E_RNA) where: Base-Base interactions energy: -181.864 where: short stacking energy: -77.256 Base-Backbone interact. energy: -0.412 local terms energy: -73.210131 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -11.945 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -253.556117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.556117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.556117 (E_RNA) where: Base-Base interactions energy: -173.476 where: short stacking energy: -68.580 Base-Backbone interact. energy: -0.632 local terms energy: -80.116335 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -88.331149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.331149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.331149 (E_RNA) where: Base-Base interactions energy: -44.344 where: short stacking energy: -23.799 Base-Backbone interact. energy: -0.052 local terms energy: -45.592461 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: 0.760 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -286.311455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.311455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.311455 (E_RNA) where: Base-Base interactions energy: -206.903 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.280 local terms energy: -79.128960 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -285.339037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.339037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.339037 (E_RNA) where: Base-Base interactions energy: -207.614 where: short stacking energy: -86.881 Base-Backbone interact. energy: -0.002 local terms energy: -77.722911 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -11.575 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -22.870 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: 321 Temperature: 1.000000 Total energy: -278.534051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.534051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.534051 (E_RNA) where: Base-Base interactions energy: -198.459 where: short stacking energy: -82.072 Base-Backbone interact. energy: -0.000 local terms energy: -80.991363 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -272.645884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.645884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.645884 (E_RNA) where: Base-Base interactions energy: -197.073 where: short stacking energy: -82.121 Base-Backbone interact. energy: -0.630 local terms energy: -74.942952 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -9.820 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -13.206 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: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -266.138575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.138575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.138575 (E_RNA) where: Base-Base interactions energy: -191.168 where: short stacking energy: -77.795 Base-Backbone interact. energy: -0.588 local terms energy: -74.418144 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -264.992153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.992153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.992153 (E_RNA) where: Base-Base interactions energy: -192.392 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.118 local terms energy: -72.482192 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -260.152713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.152713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.152713 (E_RNA) where: Base-Base interactions energy: -188.658 where: short stacking energy: -76.067 Base-Backbone interact. energy: -0.160 local terms energy: -71.335374 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -259.723580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.723580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.723580 (E_RNA) where: Base-Base interactions energy: -187.933 where: short stacking energy: -77.824 Base-Backbone interact. energy: -0.593 local terms energy: -71.197419 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -252.725228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.725228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.725228 (E_RNA) where: Base-Base interactions energy: -185.265 where: short stacking energy: -76.442 Base-Backbone interact. energy: -0.002 local terms energy: -67.632745 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -72.062049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.062049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.062049 (E_RNA) where: Base-Base interactions energy: -26.241 where: short stacking energy: -25.941 Base-Backbone interact. energy: -0.304 local terms energy: -45.794644 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -8.878 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -282.124245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.124245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.124245 (E_RNA) where: Base-Base interactions energy: -200.558 where: short stacking energy: -81.369 Base-Backbone interact. energy: -0.001 local terms energy: -82.489432 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -277.923430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.923430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.923430 (E_RNA) where: Base-Base interactions energy: -196.032 where: short stacking energy: -84.321 Base-Backbone interact. energy: -0.165 local terms energy: -81.726353 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -274.857384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.857384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.857384 (E_RNA) where: Base-Base interactions energy: -198.418 where: short stacking energy: -80.843 Base-Backbone interact. energy: -0.000 local terms energy: -77.197078 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -277.643929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.643929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.643929 (E_RNA) where: Base-Base interactions energy: -201.716 where: short stacking energy: -77.945 Base-Backbone interact. energy: -0.000 local terms energy: -78.328570 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -266.873484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.873484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.873484 (E_RNA) where: Base-Base interactions energy: -197.573 where: short stacking energy: -76.988 Base-Backbone interact. energy: -0.000 local terms energy: -69.300523 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -9.228 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -20.888 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: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -261.608066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.608066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.608066 (E_RNA) where: Base-Base interactions energy: -190.120 where: short stacking energy: -78.410 Base-Backbone interact. energy: -0.000 local terms energy: -72.931348 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -7.874 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -256.876003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.876003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.876003 (E_RNA) where: Base-Base interactions energy: -187.008 where: short stacking energy: -75.587 Base-Backbone interact. energy: -0.001 local terms energy: -69.867583 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -240.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.854228 (E_RNA) where: Base-Base interactions energy: -178.927 where: short stacking energy: -71.272 Base-Backbone interact. energy: -0.002 local terms energy: -61.925570 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -257.578332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.578332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.578332 (E_RNA) where: Base-Base interactions energy: -192.529 where: short stacking energy: -76.138 Base-Backbone interact. energy: -0.122 local terms energy: -65.270478 where: bonds (distance) C4'-P energy: -8.142 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -76.994080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.994080 (E_RNA) where: Base-Base interactions energy: -41.120 where: short stacking energy: -18.463 Base-Backbone interact. energy: 1.760 local terms energy: -37.634272 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -1.962 tors. eta vs tors. theta energy: 1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -281.757930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.757930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.757930 (E_RNA) where: Base-Base interactions energy: -203.351 where: short stacking energy: -84.226 Base-Backbone interact. energy: -0.105 local terms energy: -78.302338 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -22.824 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -280.447390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.447390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.447390 (E_RNA) where: Base-Base interactions energy: -201.062 where: short stacking energy: -80.400 Base-Backbone interact. energy: -0.001 local terms energy: -79.384554 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -280.370916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.370916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.370916 (E_RNA) where: Base-Base interactions energy: -200.170 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.001 local terms energy: -80.200664 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -20.046 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -275.644647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.644647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.644647 (E_RNA) where: Base-Base interactions energy: -198.927 where: short stacking energy: -82.781 Base-Backbone interact. energy: -0.002 local terms energy: -76.715005 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -268.004726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.004726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.004726 (E_RNA) where: Base-Base interactions energy: -192.714 where: short stacking energy: -81.142 Base-Backbone interact. energy: -0.005 local terms energy: -75.285248 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -21.455 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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -258.638929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.638929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.638929 (E_RNA) where: Base-Base interactions energy: -188.349 where: short stacking energy: -75.165 Base-Backbone interact. energy: -0.216 local terms energy: -70.579887 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -252.637154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.637154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.637154 (E_RNA) where: Base-Base interactions energy: -193.557 where: short stacking energy: -81.143 Base-Backbone interact. energy: -0.002 local terms energy: -59.078078 where: bonds (distance) C4'-P energy: -9.197 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -266.040660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.040660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.040660 (E_RNA) where: Base-Base interactions energy: -197.639 where: short stacking energy: -80.262 Base-Backbone interact. energy: -0.165 local terms energy: -68.236816 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -251.059511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.059511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.059511 (E_RNA) where: Base-Base interactions energy: -187.398 where: short stacking energy: -73.896 Base-Backbone interact. energy: -0.004 local terms energy: -63.657985 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -85.682341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.682341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.682341 (E_RNA) where: Base-Base interactions energy: -47.350 where: short stacking energy: -27.300 Base-Backbone interact. energy: -0.278 local terms energy: -38.054522 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -10.191 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -2.568 tors. eta vs tors. theta energy: 0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -279.571459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.571459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.571459 (E_RNA) where: Base-Base interactions energy: -199.846 where: short stacking energy: -82.739 Base-Backbone interact. energy: -0.320 local terms energy: -80.492601 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -278.134709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.134709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.134709 (E_RNA) where: Base-Base interactions energy: -199.839 where: short stacking energy: -78.692 Base-Backbone interact. energy: -0.217 local terms energy: -78.079416 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -276.517151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.517151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.517151 (E_RNA) where: Base-Base interactions energy: -199.621 where: short stacking energy: -81.318 Base-Backbone interact. energy: -0.000 local terms energy: -77.738091 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -274.812353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.812353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.812353 (E_RNA) where: Base-Base interactions energy: -193.442 where: short stacking energy: -81.272 Base-Backbone interact. energy: -0.041 local terms energy: -81.329784 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -272.877166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.877166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.877166 (E_RNA) where: Base-Base interactions energy: -196.814 where: short stacking energy: -83.597 Base-Backbone interact. energy: -0.014 local terms energy: -76.049154 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -19.566 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: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -260.638025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.638025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.638025 (E_RNA) where: Base-Base interactions energy: -184.608 where: short stacking energy: -73.910 Base-Backbone interact. energy: -0.002 local terms energy: -76.027463 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -267.833071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.833071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.833071 (E_RNA) where: Base-Base interactions energy: -198.577 where: short stacking energy: -81.270 Base-Backbone interact. energy: -0.001 local terms energy: -70.078039 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -261.208514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.208514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.208514 (E_RNA) where: Base-Base interactions energy: -186.777 where: short stacking energy: -76.531 Base-Backbone interact. energy: -0.000 local terms energy: -75.145053 where: bonds (distance) C4'-P energy: -9.348 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -252.878112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.878112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.878112 (E_RNA) where: Base-Base interactions energy: -186.859 where: short stacking energy: -71.494 Base-Backbone interact. energy: -0.000 local terms energy: -68.471626 where: bonds (distance) C4'-P energy: -7.857 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -80.887784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.887784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.887784 (E_RNA) where: Base-Base interactions energy: -35.181 where: short stacking energy: -21.083 Base-Backbone interact. energy: -0.412 local terms energy: -45.480683 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -7.564 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -276.685514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.685514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.685514 (E_RNA) where: Base-Base interactions energy: -202.085 where: short stacking energy: -82.102 Base-Backbone interact. energy: -0.575 local terms energy: -75.976460 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -276.065736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.065736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.065736 (E_RNA) where: Base-Base interactions energy: -197.785 where: short stacking energy: -82.822 Base-Backbone interact. energy: -0.003 local terms energy: -78.278401 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -275.449993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.449993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.449993 (E_RNA) where: Base-Base interactions energy: -196.122 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.000 local terms energy: -79.972831 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -275.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.150421 (E_RNA) where: Base-Base interactions energy: -193.028 where: short stacking energy: -83.786 Base-Backbone interact. energy: -0.289 local terms energy: -82.414914 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -269.909265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.909265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.909265 (E_RNA) where: Base-Base interactions energy: -194.516 where: short stacking energy: -76.642 Base-Backbone interact. energy: -0.173 local terms energy: -75.220426 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -266.715260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.715260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.715260 (E_RNA) where: Base-Base interactions energy: -191.210 where: short stacking energy: -77.088 Base-Backbone interact. energy: -0.282 local terms energy: -75.223537 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -266.675279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.675279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.675279 (E_RNA) where: Base-Base interactions energy: -196.270 where: short stacking energy: -81.239 Base-Backbone interact. energy: -0.000 local terms energy: -71.783849 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -11.801 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: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -272.330657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.330657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.330657 (E_RNA) where: Base-Base interactions energy: -192.261 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.000 local terms energy: -80.069523 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -22.098 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: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -268.551606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.551606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.551606 (E_RNA) where: Base-Base interactions energy: -190.531 where: short stacking energy: -79.494 Base-Backbone interact. energy: -0.001 local terms energy: -78.368846 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -65.124287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.124287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.124287 (E_RNA) where: Base-Base interactions energy: -31.705 where: short stacking energy: -18.738 Base-Backbone interact. energy: 0.547 local terms energy: -36.243042 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -4.883 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: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -280.147256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.147256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.147256 (E_RNA) where: Base-Base interactions energy: -204.299 where: short stacking energy: -84.853 Base-Backbone interact. energy: -0.001 local terms energy: -76.451319 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -272.033717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.033717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.033717 (E_RNA) where: Base-Base interactions energy: -196.922 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.000 local terms energy: -75.209054 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -12.397 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: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -276.381225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.381225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.381225 (E_RNA) where: Base-Base interactions energy: -201.088 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.238 local terms energy: -76.320516 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -271.335003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.335003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.335003 (E_RNA) where: Base-Base interactions energy: -198.880 where: short stacking energy: -77.930 Base-Backbone interact. energy: -0.423 local terms energy: -72.032613 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -271.495847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.495847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.495847 (E_RNA) where: Base-Base interactions energy: -191.402 where: short stacking energy: -75.639 Base-Backbone interact. energy: -0.006 local terms energy: -80.087258 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -23.151 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: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -267.386343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.386343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.386343 (E_RNA) where: Base-Base interactions energy: -196.592 where: short stacking energy: -82.433 Base-Backbone interact. energy: -0.001 local terms energy: -70.793436 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -260.362013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.362013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.362013 (E_RNA) where: Base-Base interactions energy: -189.197 where: short stacking energy: -79.638 Base-Backbone interact. energy: -0.001 local terms energy: -71.164373 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -250.553219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.553219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.553219 (E_RNA) where: Base-Base interactions energy: -186.228 where: short stacking energy: -74.893 Base-Backbone interact. energy: -0.003 local terms energy: -66.519886 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -252.016470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.016470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.016470 (E_RNA) where: Base-Base interactions energy: -197.723 where: short stacking energy: -78.810 Base-Backbone interact. energy: -0.054 local terms energy: -54.239085 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -5.972 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -91.547561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.547561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.547561 (E_RNA) where: Base-Base interactions energy: -48.289 where: short stacking energy: -25.196 Base-Backbone interact. energy: -0.197 local terms energy: -43.519036 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -283.298404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.298404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.298404 (E_RNA) where: Base-Base interactions energy: -202.095 where: short stacking energy: -82.424 Base-Backbone interact. energy: -0.289 local terms energy: -80.983455 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -280.801107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.801107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.801107 (E_RNA) where: Base-Base interactions energy: -202.423 where: short stacking energy: -81.794 Base-Backbone interact. energy: -0.000 local terms energy: -79.611394 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -274.362642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.362642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.362642 (E_RNA) where: Base-Base interactions energy: -197.862 where: short stacking energy: -82.028 Base-Backbone interact. energy: -0.001 local terms energy: -76.500031 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -9.539 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: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -276.328270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.328270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.328270 (E_RNA) where: Base-Base interactions energy: -201.729 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.000 local terms energy: -74.721399 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -271.301248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.301248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.301248 (E_RNA) where: Base-Base interactions energy: -201.006 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.000 local terms energy: -70.564074 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -267.211313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.211313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.211313 (E_RNA) where: Base-Base interactions energy: -195.246 where: short stacking energy: -82.524 Base-Backbone interact. energy: -0.630 local terms energy: -71.334697 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -267.823091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.823091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.823091 (E_RNA) where: Base-Base interactions energy: -192.109 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.000 local terms energy: -76.665556 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -259.505329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.505329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.505329 (E_RNA) where: Base-Base interactions energy: -188.875 where: short stacking energy: -81.512 Base-Backbone interact. energy: -0.000 local terms energy: -70.630431 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -251.598288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.598288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.598288 (E_RNA) where: Base-Base interactions energy: -184.060 where: short stacking energy: -72.321 Base-Backbone interact. energy: -0.003 local terms energy: -68.578115 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -91.853617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.853617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.853617 (E_RNA) where: Base-Base interactions energy: -48.659 where: short stacking energy: -19.759 Base-Backbone interact. energy: -0.153 local terms energy: -43.133619 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -283.627209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.627209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.627209 (E_RNA) where: Base-Base interactions energy: -207.892 where: short stacking energy: -85.784 Base-Backbone interact. energy: -0.323 local terms energy: -75.412303 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -9.959 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: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -281.425690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.425690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.425690 (E_RNA) where: Base-Base interactions energy: -207.505 where: short stacking energy: -84.774 Base-Backbone interact. energy: -0.003 local terms energy: -73.916995 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -271.049051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.049051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.049051 (E_RNA) where: Base-Base interactions energy: -193.004 where: short stacking energy: -75.293 Base-Backbone interact. energy: -0.001 local terms energy: -78.044400 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -269.334470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.334470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.334470 (E_RNA) where: Base-Base interactions energy: -187.558 where: short stacking energy: -76.939 Base-Backbone interact. energy: -0.631 local terms energy: -81.145121 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -266.041685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.041685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.041685 (E_RNA) where: Base-Base interactions energy: -196.244 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.003 local terms energy: -69.795437 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -19.879 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: 328 Temperature: 1.150000 Total energy: -259.648994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.648994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.648994 (E_RNA) where: Base-Base interactions energy: -183.589 where: short stacking energy: -71.525 Base-Backbone interact. energy: -0.156 local terms energy: -75.946767 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -269.425242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.425242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.425242 (E_RNA) where: Base-Base interactions energy: -193.162 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.678 local terms energy: -75.584449 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -261.580970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.580970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.580970 (E_RNA) where: Base-Base interactions energy: -187.305 where: short stacking energy: -75.666 Base-Backbone interact. energy: -0.242 local terms energy: -74.034459 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -23.243 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: 328 Temperature: 1.300000 Total energy: -255.806930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.806930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.806930 (E_RNA) where: Base-Base interactions energy: -196.251 where: short stacking energy: -79.644 Base-Backbone interact. energy: -0.003 local terms energy: -60.665569 where: bonds (distance) C4'-P energy: -6.821 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -81.193350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.193350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.193350 (E_RNA) where: Base-Base interactions energy: -34.879 where: short stacking energy: -32.889 Base-Backbone interact. energy: -0.352 local terms energy: -48.808722 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -283.884475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.884475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.884475 (E_RNA) where: Base-Base interactions energy: -203.208 where: short stacking energy: -84.713 Base-Backbone interact. energy: -0.000 local terms energy: -80.760229 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -279.476295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.476295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.476295 (E_RNA) where: Base-Base interactions energy: -198.647 where: short stacking energy: -82.156 Base-Backbone interact. energy: -0.000 local terms energy: -80.828920 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -276.358015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.358015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.358015 (E_RNA) where: Base-Base interactions energy: -199.958 where: short stacking energy: -84.292 Base-Backbone interact. energy: -0.002 local terms energy: -76.728438 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -8.627 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -276.326692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.326692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.326692 (E_RNA) where: Base-Base interactions energy: -198.902 where: short stacking energy: -83.951 Base-Backbone interact. energy: -0.238 local terms energy: -77.186437 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -267.604429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.604429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.604429 (E_RNA) where: Base-Base interactions energy: -198.358 where: short stacking energy: -78.646 Base-Backbone interact. energy: -0.000 local terms energy: -69.246009 where: bonds (distance) C4'-P energy: -8.867 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -270.162118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.162118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.162118 (E_RNA) where: Base-Base interactions energy: -195.961 where: short stacking energy: -82.898 Base-Backbone interact. energy: -0.002 local terms energy: -74.199765 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -275.574905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.574905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.574905 (E_RNA) where: Base-Base interactions energy: -200.799 where: short stacking energy: -79.160 Base-Backbone interact. energy: -0.279 local terms energy: -74.496707 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -273.319677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.319677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.319677 (E_RNA) where: Base-Base interactions energy: -201.407 where: short stacking energy: -84.952 Base-Backbone interact. energy: -0.000 local terms energy: -71.911836 where: bonds (distance) C4'-P energy: -7.442 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -21.678 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: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -244.683470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.683470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.683470 (E_RNA) where: Base-Base interactions energy: -179.684 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.000 local terms energy: -64.999494 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -20.148 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: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -106.948884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.948884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.948884 (E_RNA) where: Base-Base interactions energy: -61.030 where: short stacking energy: -30.103 Base-Backbone interact. energy: 0.105 local terms energy: -46.023588 where: bonds (distance) C4'-P energy: -7.815 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -282.150135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.150135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.150135 (E_RNA) where: Base-Base interactions energy: -203.243 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.000 local terms energy: -79.634519 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -277.838075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.838075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.838075 (E_RNA) where: Base-Base interactions energy: -195.871 where: short stacking energy: -82.536 Base-Backbone interact. energy: -0.165 local terms energy: -82.401542 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -275.804230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.804230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.804230 (E_RNA) where: Base-Base interactions energy: -199.961 where: short stacking energy: -82.013 Base-Backbone interact. energy: -0.000 local terms energy: -75.843005 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -21.378 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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -272.349186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.349186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.349186 (E_RNA) where: Base-Base interactions energy: -197.385 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.000 local terms energy: -75.262590 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -264.878238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.878238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.878238 (E_RNA) where: Base-Base interactions energy: -197.285 where: short stacking energy: -81.469 Base-Backbone interact. energy: -0.004 local terms energy: -68.068100 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -264.104547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.104547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.104547 (E_RNA) where: Base-Base interactions energy: -194.629 where: short stacking energy: -77.143 Base-Backbone interact. energy: -0.000 local terms energy: -69.475752 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -263.551688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.551688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.551688 (E_RNA) where: Base-Base interactions energy: -189.070 where: short stacking energy: -75.603 Base-Backbone interact. energy: -0.000 local terms energy: -74.480931 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -23.312 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: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -260.362565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.362565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.362565 (E_RNA) where: Base-Base interactions energy: -183.371 where: short stacking energy: -77.552 Base-Backbone interact. energy: -0.472 local terms energy: -78.509348 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -266.718488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.718488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.718488 (E_RNA) where: Base-Base interactions energy: -193.696 where: short stacking energy: -80.934 Base-Backbone interact. energy: -0.000 local terms energy: -73.081946 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -9.888 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: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -76.540614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.540614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.540614 (E_RNA) where: Base-Base interactions energy: -26.651 where: short stacking energy: -16.205 Base-Backbone interact. energy: -0.138 local terms energy: -50.875555 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -282.518985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.518985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.518985 (E_RNA) where: Base-Base interactions energy: -199.436 where: short stacking energy: -82.009 Base-Backbone interact. energy: -0.002 local terms energy: -83.350179 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -280.987097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.987097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.987097 (E_RNA) where: Base-Base interactions energy: -202.639 where: short stacking energy: -79.030 Base-Backbone interact. energy: -0.000 local terms energy: -78.825284 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -273.554525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.554525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.554525 (E_RNA) where: Base-Base interactions energy: -197.643 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.001 local terms energy: -75.911320 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -273.160387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.160387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.160387 (E_RNA) where: Base-Base interactions energy: -193.637 where: short stacking energy: -78.746 Base-Backbone interact. energy: -0.001 local terms energy: -79.522149 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -270.884618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.884618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.884618 (E_RNA) where: Base-Base interactions energy: -192.024 where: short stacking energy: -74.659 Base-Backbone interact. energy: -0.004 local terms energy: -78.856929 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -22.887 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -263.847003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.847003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.847003 (E_RNA) where: Base-Base interactions energy: -192.284 where: short stacking energy: -77.327 Base-Backbone interact. energy: -0.000 local terms energy: -71.562885 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -253.810026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.810026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.810026 (E_RNA) where: Base-Base interactions energy: -186.462 where: short stacking energy: -75.021 Base-Backbone interact. energy: -0.041 local terms energy: -67.813907 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -258.407739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.407739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.407739 (E_RNA) where: Base-Base interactions energy: -187.977 where: short stacking energy: -75.957 Base-Backbone interact. energy: -0.278 local terms energy: -70.563322 where: bonds (distance) C4'-P energy: -8.485 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -261.892647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.892647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.892647 (E_RNA) where: Base-Base interactions energy: -192.611 where: short stacking energy: -78.470 Base-Backbone interact. energy: -0.000 local terms energy: -69.724389 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -83.900306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.900306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.900306 (E_RNA) where: Base-Base interactions energy: -31.995 where: short stacking energy: -15.682 Base-Backbone interact. energy: -0.606 local terms energy: -51.299159 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -283.098265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.098265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.098265 (E_RNA) where: Base-Base interactions energy: -204.842 where: short stacking energy: -80.982 Base-Backbone interact. energy: -0.001 local terms energy: -80.880912 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -283.689044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.689044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.689044 (E_RNA) where: Base-Base interactions energy: -204.959 where: short stacking energy: -84.735 Base-Backbone interact. energy: -0.014 local terms energy: -82.601604 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -11.505 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: 3.885 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -280.264785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.264785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.264785 (E_RNA) where: Base-Base interactions energy: -195.384 where: short stacking energy: -84.379 Base-Backbone interact. energy: -0.000 local terms energy: -84.880271 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -273.442355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.442355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.442355 (E_RNA) where: Base-Base interactions energy: -192.120 where: short stacking energy: -78.207 Base-Backbone interact. energy: -0.315 local terms energy: -81.006960 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -22.270 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: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -269.577150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.577150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.577150 (E_RNA) where: Base-Base interactions energy: -192.359 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.000 local terms energy: -77.218131 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -265.637532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.637532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.637532 (E_RNA) where: Base-Base interactions energy: -192.507 where: short stacking energy: -78.171 Base-Backbone interact. energy: -0.003 local terms energy: -73.127944 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -263.478261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.478261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.478261 (E_RNA) where: Base-Base interactions energy: -194.491 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.001 local terms energy: -69.322910 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -258.821804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.821804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.821804 (E_RNA) where: Base-Base interactions energy: -189.594 where: short stacking energy: -77.424 Base-Backbone interact. energy: -0.279 local terms energy: -69.411442 where: bonds (distance) C4'-P energy: -8.796 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -249.105184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.105184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.105184 (E_RNA) where: Base-Base interactions energy: -191.822 where: short stacking energy: -77.018 Base-Backbone interact. energy: -0.241 local terms energy: -58.133363 where: bonds (distance) C4'-P energy: -2.717 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -21.566 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -74.362600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.362600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.362600 (E_RNA) where: Base-Base interactions energy: -26.548 where: short stacking energy: -26.548 Base-Backbone interact. energy: -0.545 local terms energy: -47.801764 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -284.639089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.639089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.639089 (E_RNA) where: Base-Base interactions energy: -203.847 where: short stacking energy: -83.209 Base-Backbone interact. energy: -0.000 local terms energy: -80.792159 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -283.072361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.072361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.072361 (E_RNA) where: Base-Base interactions energy: -204.835 where: short stacking energy: -84.216 Base-Backbone interact. energy: -0.001 local terms energy: -78.236435 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -274.529100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.529100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.529100 (E_RNA) where: Base-Base interactions energy: -198.622 where: short stacking energy: -81.857 Base-Backbone interact. energy: -0.122 local terms energy: -76.822344 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -20.386 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: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -275.759239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.759239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.759239 (E_RNA) where: Base-Base interactions energy: -200.199 where: short stacking energy: -81.753 Base-Backbone interact. energy: -0.000 local terms energy: -75.836233 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -270.637917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.637917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.637917 (E_RNA) where: Base-Base interactions energy: -194.347 where: short stacking energy: -78.414 Base-Backbone interact. energy: -0.001 local terms energy: -76.290122 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -274.397071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.397071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.397071 (E_RNA) where: Base-Base interactions energy: -192.356 where: short stacking energy: -80.619 Base-Backbone interact. energy: -0.568 local terms energy: -81.730140 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -264.989841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.989841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.989841 (E_RNA) where: Base-Base interactions energy: -190.121 where: short stacking energy: -78.241 Base-Backbone interact. energy: -0.000 local terms energy: -74.868807 where: bonds (distance) C4'-P energy: -9.145 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -269.776435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.776435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.776435 (E_RNA) where: Base-Base interactions energy: -198.237 where: short stacking energy: -80.108 Base-Backbone interact. energy: -0.001 local terms energy: -71.539137 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -20.214 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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -253.995343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.995343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.995343 (E_RNA) where: Base-Base interactions energy: -189.737 where: short stacking energy: -80.799 Base-Backbone interact. energy: -0.001 local terms energy: -66.626771 where: bonds (distance) C4'-P energy: -8.321 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -9.570 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: 2.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -87.371335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.371335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.371335 (E_RNA) where: Base-Base interactions energy: -30.732 where: short stacking energy: -26.606 Base-Backbone interact. energy: -0.376 local terms energy: -58.161787 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -8.367 flat angles P-C4'-P energy: -10.925 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: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -278.270649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.270649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.270649 (E_RNA) where: Base-Base interactions energy: -199.700 where: short stacking energy: -82.609 Base-Backbone interact. energy: -0.000 local terms energy: -79.304668 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -13.157 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: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -276.315208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.315208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.315208 (E_RNA) where: Base-Base interactions energy: -205.398 where: short stacking energy: -83.360 Base-Backbone interact. energy: -0.000 local terms energy: -75.341161 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -278.244655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.244655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.244655 (E_RNA) where: Base-Base interactions energy: -200.289 where: short stacking energy: -83.709 Base-Backbone interact. energy: -0.216 local terms energy: -77.783689 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -267.818341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.818341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.818341 (E_RNA) where: Base-Base interactions energy: -197.625 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.076 local terms energy: -70.117500 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -21.121 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: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -270.124221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.124221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.124221 (E_RNA) where: Base-Base interactions energy: -198.825 where: short stacking energy: -83.288 Base-Backbone interact. energy: -0.216 local terms energy: -72.671040 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -11.046 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: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -267.642548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.642548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.642548 (E_RNA) where: Base-Base interactions energy: -199.953 where: short stacking energy: -80.518 Base-Backbone interact. energy: -0.238 local terms energy: -67.451515 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -261.900950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.900950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.900950 (E_RNA) where: Base-Base interactions energy: -190.564 where: short stacking energy: -77.943 Base-Backbone interact. energy: -0.001 local terms energy: -74.126530 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -258.477019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.477019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.477019 (E_RNA) where: Base-Base interactions energy: -186.921 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.000 local terms energy: -71.555788 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -19.857 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: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -245.311690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.311690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.311690 (E_RNA) where: Base-Base interactions energy: -175.848 where: short stacking energy: -70.942 Base-Backbone interact. energy: -0.009 local terms energy: -73.487452 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -109.027430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.027430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.027430 (E_RNA) where: Base-Base interactions energy: -54.359 where: short stacking energy: -23.434 Base-Backbone interact. energy: -2.712 local terms energy: -52.345262 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -286.499330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.499330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.499330 (E_RNA) where: Base-Base interactions energy: -203.991 where: short stacking energy: -84.524 Base-Backbone interact. energy: -0.000 local terms energy: -82.507689 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -280.970084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.970084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.970084 (E_RNA) where: Base-Base interactions energy: -201.394 where: short stacking energy: -83.224 Base-Backbone interact. energy: -0.003 local terms energy: -80.344063 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -279.258562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.258562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.258562 (E_RNA) where: Base-Base interactions energy: -202.166 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.000 local terms energy: -77.247217 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -272.865048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.865048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.865048 (E_RNA) where: Base-Base interactions energy: -195.792 where: short stacking energy: -80.295 Base-Backbone interact. energy: -0.001 local terms energy: -77.343983 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -264.988975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.988975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.988975 (E_RNA) where: Base-Base interactions energy: -189.230 where: short stacking energy: -73.495 Base-Backbone interact. energy: -0.691 local terms energy: -75.068251 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -267.003331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.003331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.003331 (E_RNA) where: Base-Base interactions energy: -196.002 where: short stacking energy: -82.474 Base-Backbone interact. energy: -0.000 local terms energy: -72.609808 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -254.608694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.608694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.608694 (E_RNA) where: Base-Base interactions energy: -186.448 where: short stacking energy: -76.218 Base-Backbone interact. energy: -0.123 local terms energy: -68.037209 where: bonds (distance) C4'-P energy: -10.485 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -11.511 flat angles P-C4'-P energy: -10.402 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -263.370729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.370729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.370729 (E_RNA) where: Base-Base interactions energy: -185.812 where: short stacking energy: -73.965 Base-Backbone interact. energy: -0.000 local terms energy: -77.558233 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -23.301 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: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -261.640326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.640326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.640326 (E_RNA) where: Base-Base interactions energy: -192.738 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.006 local terms energy: -68.896635 where: bonds (distance) C4'-P energy: -7.620 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -78.830782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.830782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.830782 (E_RNA) where: Base-Base interactions energy: -30.799 where: short stacking energy: -30.799 Base-Backbone interact. energy: -1.172 local terms energy: -48.993591 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -284.053843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.053843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.053843 (E_RNA) where: Base-Base interactions energy: -202.118 where: short stacking energy: -82.678 Base-Backbone interact. energy: -0.164 local terms energy: -82.531870 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -12.458 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: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -278.757973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.757973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.757973 (E_RNA) where: Base-Base interactions energy: -201.489 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.007 local terms energy: -77.261193 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -277.460987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.460987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.460987 (E_RNA) where: Base-Base interactions energy: -201.063 where: short stacking energy: -79.537 Base-Backbone interact. energy: -0.000 local terms energy: -76.398204 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -21.929 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -272.756493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.756493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.756493 (E_RNA) where: Base-Base interactions energy: -191.480 where: short stacking energy: -76.941 Base-Backbone interact. energy: -0.043 local terms energy: -81.345049 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -273.022454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.022454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.022454 (E_RNA) where: Base-Base interactions energy: -199.250 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.000 local terms energy: -74.926151 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -270.147122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.147122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.147122 (E_RNA) where: Base-Base interactions energy: -190.868 where: short stacking energy: -79.315 Base-Backbone interact. energy: -0.000 local terms energy: -79.279201 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -266.507160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.507160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.507160 (E_RNA) where: Base-Base interactions energy: -185.016 where: short stacking energy: -76.866 Base-Backbone interact. energy: -0.001 local terms energy: -81.490717 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -256.972057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.972057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.972057 (E_RNA) where: Base-Base interactions energy: -188.368 where: short stacking energy: -76.591 Base-Backbone interact. energy: -0.002 local terms energy: -68.601615 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -9.855 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -21.716 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -258.383311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.383311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.383311 (E_RNA) where: Base-Base interactions energy: -192.256 where: short stacking energy: -79.464 Base-Backbone interact. energy: -0.125 local terms energy: -66.185445 where: bonds (distance) C4'-P energy: -9.331 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -76.376561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.376561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.376561 (E_RNA) where: Base-Base interactions energy: -28.493 where: short stacking energy: -28.200 Base-Backbone interact. energy: -0.335 local terms energy: -48.428357 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -285.370993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.370993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.370993 (E_RNA) where: Base-Base interactions energy: -203.807 where: short stacking energy: -81.950 Base-Backbone interact. energy: -0.041 local terms energy: -81.523065 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -23.328 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: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -278.758257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.758257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.758257 (E_RNA) where: Base-Base interactions energy: -202.771 where: short stacking energy: -83.526 Base-Backbone interact. energy: -0.000 local terms energy: -76.388118 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -278.191336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.191336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.191336 (E_RNA) where: Base-Base interactions energy: -202.615 where: short stacking energy: -84.316 Base-Backbone interact. energy: -0.008 local terms energy: -77.769010 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -276.196106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.196106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.196106 (E_RNA) where: Base-Base interactions energy: -199.286 where: short stacking energy: -78.721 Base-Backbone interact. energy: -0.122 local terms energy: -77.045760 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -271.823751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.823751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.823751 (E_RNA) where: Base-Base interactions energy: -196.422 where: short stacking energy: -81.532 Base-Backbone interact. energy: -0.240 local terms energy: -75.161547 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -270.358141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.358141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.358141 (E_RNA) where: Base-Base interactions energy: -193.998 where: short stacking energy: -78.552 Base-Backbone interact. energy: -0.216 local terms energy: -76.260691 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -266.665829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.665829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.665829 (E_RNA) where: Base-Base interactions energy: -197.791 where: short stacking energy: -80.717 Base-Backbone interact. energy: -0.005 local terms energy: -69.357853 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -11.266 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -264.051267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.051267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.051267 (E_RNA) where: Base-Base interactions energy: -186.318 where: short stacking energy: -71.531 Base-Backbone interact. energy: -0.000 local terms energy: -78.880007 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -257.391196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.391196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.391196 (E_RNA) where: Base-Base interactions energy: -181.617 where: short stacking energy: -72.950 Base-Backbone interact. energy: -0.238 local terms energy: -75.535836 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -86.855289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.855289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.855289 (E_RNA) where: Base-Base interactions energy: -46.867 where: short stacking energy: -28.096 Base-Backbone interact. energy: 0.548 local terms energy: -41.129125 where: bonds (distance) C4'-P energy: -8.696 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -279.873744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.873744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.873744 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.000 local terms energy: -78.127781 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -10.121 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -277.534864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.534864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.534864 (E_RNA) where: Base-Base interactions energy: -204.777 where: short stacking energy: -86.022 Base-Backbone interact. energy: -0.000 local terms energy: -72.892597 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -277.501004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.501004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.501004 (E_RNA) where: Base-Base interactions energy: -197.547 where: short stacking energy: -82.262 Base-Backbone interact. energy: -0.122 local terms energy: -80.249709 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -271.009506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.009506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.009506 (E_RNA) where: Base-Base interactions energy: -198.667 where: short stacking energy: -79.349 Base-Backbone interact. energy: -0.001 local terms energy: -73.206359 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -269.011043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.011043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.011043 (E_RNA) where: Base-Base interactions energy: -191.398 where: short stacking energy: -78.904 Base-Backbone interact. energy: -0.216 local terms energy: -77.397082 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -12.711 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -268.637057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.637057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.637057 (E_RNA) where: Base-Base interactions energy: -191.913 where: short stacking energy: -82.637 Base-Backbone interact. energy: -0.000 local terms energy: -76.724411 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -266.977010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.977010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.977010 (E_RNA) where: Base-Base interactions energy: -192.960 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.521 local terms energy: -73.877370 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -265.578499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.578499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.578499 (E_RNA) where: Base-Base interactions energy: -196.248 where: short stacking energy: -76.479 Base-Backbone interact. energy: -0.238 local terms energy: -69.219169 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -211.554418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.554418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.554418 (E_RNA) where: Base-Base interactions energy: -147.209 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.215 local terms energy: -67.439905 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -69.456783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.456783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.456783 (E_RNA) where: Base-Base interactions energy: -25.444 where: short stacking energy: -12.144 Base-Backbone interact. energy: -0.425 local terms energy: -43.588389 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: 1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -281.193935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.193935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.193935 (E_RNA) where: Base-Base interactions energy: -199.687 where: short stacking energy: -82.886 Base-Backbone interact. energy: -0.000 local terms energy: -83.719208 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -277.889795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.889795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889795 (E_RNA) where: Base-Base interactions energy: -202.222 where: short stacking energy: -80.243 Base-Backbone interact. energy: -0.000 local terms energy: -76.235719 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -10.672 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: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -272.722522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.722522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.722522 (E_RNA) where: Base-Base interactions energy: -194.721 where: short stacking energy: -82.588 Base-Backbone interact. energy: -0.001 local terms energy: -78.000653 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -21.448 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: 339 Temperature: 1.050000 Total energy: -278.299207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.299207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.299207 (E_RNA) where: Base-Base interactions energy: -198.248 where: short stacking energy: -82.984 Base-Backbone interact. energy: -0.122 local terms energy: -79.930057 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -9.173 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -269.313427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.313427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.313427 (E_RNA) where: Base-Base interactions energy: -196.701 where: short stacking energy: -79.086 Base-Backbone interact. energy: -0.124 local terms energy: -72.537260 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -266.314381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.314381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.314381 (E_RNA) where: Base-Base interactions energy: -192.578 where: short stacking energy: -78.263 Base-Backbone interact. energy: -0.001 local terms energy: -73.735022 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -23.724 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -267.644424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.644424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.644424 (E_RNA) where: Base-Base interactions energy: -192.005 where: short stacking energy: -78.295 Base-Backbone interact. energy: -0.000 local terms energy: -75.639010 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -261.887010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.887010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.887010 (E_RNA) where: Base-Base interactions energy: -188.615 where: short stacking energy: -75.156 Base-Backbone interact. energy: -0.041 local terms energy: -73.231207 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -11.878 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -21.522 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -195.624638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.624638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.624638 (E_RNA) where: Base-Base interactions energy: -137.619 where: short stacking energy: -57.849 Base-Backbone interact. energy: -0.097 local terms energy: -59.625657 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -5.212 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: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -94.333165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.333165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.333165 (E_RNA) where: Base-Base interactions energy: -58.919 where: short stacking energy: -30.043 Base-Backbone interact. energy: -0.418 local terms energy: -38.427538 where: bonds (distance) C4'-P energy: -4.284 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: 2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -283.367164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.367164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.367164 (E_RNA) where: Base-Base interactions energy: -203.540 where: short stacking energy: -77.135 Base-Backbone interact. energy: -0.000 local terms energy: -79.827424 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -21.328 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: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -281.083281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.083281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.083281 (E_RNA) where: Base-Base interactions energy: -199.444 where: short stacking energy: -82.904 Base-Backbone interact. energy: -0.581 local terms energy: -81.057975 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -274.601175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.601175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.601175 (E_RNA) where: Base-Base interactions energy: -196.188 where: short stacking energy: -79.037 Base-Backbone interact. energy: -1.318 local terms energy: -77.717188 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -270.823043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.823043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.823043 (E_RNA) where: Base-Base interactions energy: -196.466 where: short stacking energy: -77.888 Base-Backbone interact. energy: -0.216 local terms energy: -74.141294 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -267.653470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.653470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.653470 (E_RNA) where: Base-Base interactions energy: -194.672 where: short stacking energy: -76.022 Base-Backbone interact. energy: -0.001 local terms energy: -73.331294 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -268.529296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.529296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.529296 (E_RNA) where: Base-Base interactions energy: -195.938 where: short stacking energy: -80.063 Base-Backbone interact. energy: -0.000 local terms energy: -72.590879 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -262.769690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.769690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.769690 (E_RNA) where: Base-Base interactions energy: -192.333 where: short stacking energy: -79.262 Base-Backbone interact. energy: -0.041 local terms energy: -70.395556 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -7.000 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: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -247.060505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.060505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.060505 (E_RNA) where: Base-Base interactions energy: -183.892 where: short stacking energy: -63.420 Base-Backbone interact. energy: -0.141 local terms energy: -63.027531 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -218.133649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.133649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.133649 (E_RNA) where: Base-Base interactions energy: -152.071 where: short stacking energy: -57.484 Base-Backbone interact. energy: -0.132 local terms energy: -65.930696 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -85.171646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.171646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.171646 (E_RNA) where: Base-Base interactions energy: -37.283 where: short stacking energy: -24.652 Base-Backbone interact. energy: -0.383 local terms energy: -47.524462 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -11.126 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -278.754231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.754231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.754231 (E_RNA) where: Base-Base interactions energy: -198.654 where: short stacking energy: -82.224 Base-Backbone interact. energy: -0.000 local terms energy: -80.100026 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -275.755284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.755284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.755284 (E_RNA) where: Base-Base interactions energy: -201.322 where: short stacking energy: -80.865 Base-Backbone interact. energy: -0.000 local terms energy: -74.957958 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -12.306 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: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -277.012409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.012409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.012409 (E_RNA) where: Base-Base interactions energy: -201.673 where: short stacking energy: -83.558 Base-Backbone interact. energy: -0.456 local terms energy: -75.142143 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -271.869628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.869628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.869628 (E_RNA) where: Base-Base interactions energy: -200.236 where: short stacking energy: -82.334 Base-Backbone interact. energy: -0.000 local terms energy: -71.633683 where: bonds (distance) C4'-P energy: -9.442 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -267.263521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.263521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.263521 (E_RNA) where: Base-Base interactions energy: -194.117 where: short stacking energy: -79.191 Base-Backbone interact. energy: -0.011 local terms energy: -74.927676 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -273.834012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.834012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.834012 (E_RNA) where: Base-Base interactions energy: -196.987 where: short stacking energy: -80.249 Base-Backbone interact. energy: -0.279 local terms energy: -78.380103 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -266.440496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.440496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.440496 (E_RNA) where: Base-Base interactions energy: -191.583 where: short stacking energy: -78.620 Base-Backbone interact. energy: -0.041 local terms energy: -74.815895 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -22.108 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: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -249.354405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.354405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.354405 (E_RNA) where: Base-Base interactions energy: -187.476 where: short stacking energy: -60.421 Base-Backbone interact. energy: -0.092 local terms energy: -61.785936 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -11.206 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -258.798030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.798030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.798030 (E_RNA) where: Base-Base interactions energy: -184.528 where: short stacking energy: -75.219 Base-Backbone interact. energy: -0.156 local terms energy: -75.155782 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -83.820286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.820286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.820286 (E_RNA) where: Base-Base interactions energy: -49.444 where: short stacking energy: -17.901 Base-Backbone interact. energy: -0.678 local terms energy: -34.293871 where: bonds (distance) C4'-P energy: -2.013 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -278.479318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.479318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.479318 (E_RNA) where: Base-Base interactions energy: -195.954 where: short stacking energy: -77.126 Base-Backbone interact. energy: -0.001 local terms energy: -82.524762 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -277.020936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.020936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.020936 (E_RNA) where: Base-Base interactions energy: -203.438 where: short stacking energy: -79.693 Base-Backbone interact. energy: -0.001 local terms energy: -73.581888 where: bonds (distance) C4'-P energy: -8.212 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -11.913 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: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -277.135333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.135333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.135333 (E_RNA) where: Base-Base interactions energy: -200.459 where: short stacking energy: -81.602 Base-Backbone interact. energy: -0.078 local terms energy: -76.867650 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -273.713988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.713988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.713988 (E_RNA) where: Base-Base interactions energy: -199.289 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.010 local terms energy: -74.414911 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -21.046 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -266.227260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.227260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.227260 (E_RNA) where: Base-Base interactions energy: -191.638 where: short stacking energy: -76.757 Base-Backbone interact. energy: -0.003 local terms energy: -75.167870 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -268.579716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.579716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.579716 (E_RNA) where: Base-Base interactions energy: -191.198 where: short stacking energy: -76.040 Base-Backbone interact. energy: -0.001 local terms energy: -77.959187 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -270.320185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.320185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.320185 (E_RNA) where: Base-Base interactions energy: -196.105 where: short stacking energy: -80.485 Base-Backbone interact. energy: -0.000 local terms energy: -74.214705 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -12.674 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: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -257.237971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.237971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.237971 (E_RNA) where: Base-Base interactions energy: -190.302 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.001 local terms energy: -68.703474 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -10.900 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -22.791 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: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -249.006361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.006361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.006361 (E_RNA) where: Base-Base interactions energy: -179.665 where: short stacking energy: -69.224 Base-Backbone interact. energy: -0.001 local terms energy: -69.340316 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -23.481 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -85.127063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.127063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.127063 (E_RNA) where: Base-Base interactions energy: -39.210 where: short stacking energy: -25.949 Base-Backbone interact. energy: -0.063 local terms energy: -47.535140 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -2.908 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -279.201313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.201313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.201313 (E_RNA) where: Base-Base interactions energy: -204.720 where: short stacking energy: -85.628 Base-Backbone interact. energy: -0.320 local terms energy: -76.773255 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -9.544 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -278.966929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.966929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.966929 (E_RNA) where: Base-Base interactions energy: -205.239 where: short stacking energy: -82.790 Base-Backbone interact. energy: -0.000 local terms energy: -73.727738 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -12.706 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -276.280971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.280971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.280971 (E_RNA) where: Base-Base interactions energy: -197.992 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.000 local terms energy: -78.288139 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -280.567010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.567010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.567010 (E_RNA) where: Base-Base interactions energy: -196.697 where: short stacking energy: -82.239 Base-Backbone interact. energy: -0.000 local terms energy: -83.870330 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -277.646740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.646740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.646740 (E_RNA) where: Base-Base interactions energy: -198.142 where: short stacking energy: -78.846 Base-Backbone interact. energy: -0.000 local terms energy: -79.724739 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -266.918422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.918422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.918422 (E_RNA) where: Base-Base interactions energy: -192.918 where: short stacking energy: -78.108 Base-Backbone interact. energy: -0.158 local terms energy: -73.841836 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -8.616 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -261.423154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.423154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.423154 (E_RNA) where: Base-Base interactions energy: -189.935 where: short stacking energy: -76.824 Base-Backbone interact. energy: -0.122 local terms energy: -71.365885 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -21.215 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: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -261.253001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.253001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.253001 (E_RNA) where: Base-Base interactions energy: -186.589 where: short stacking energy: -69.604 Base-Backbone interact. energy: -0.003 local terms energy: -75.415342 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -260.860473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.860473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.860473 (E_RNA) where: Base-Base interactions energy: -193.995 where: short stacking energy: -77.618 Base-Backbone interact. energy: -0.317 local terms energy: -66.548105 where: bonds (distance) C4'-P energy: -9.737 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -68.486146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.486146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.486146 (E_RNA) where: Base-Base interactions energy: -26.216 where: short stacking energy: -15.704 Base-Backbone interact. energy: -0.111 local terms energy: -43.673298 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -6.137 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: 1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -279.334800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.334800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.334800 (E_RNA) where: Base-Base interactions energy: -205.550 where: short stacking energy: -82.679 Base-Backbone interact. energy: -0.000 local terms energy: -73.886143 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -275.839874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.839874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.839874 (E_RNA) where: Base-Base interactions energy: -193.574 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.000 local terms energy: -82.266060 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -278.111842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.111842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.111842 (E_RNA) where: Base-Base interactions energy: -195.637 where: short stacking energy: -81.710 Base-Backbone interact. energy: -0.001 local terms energy: -82.473637 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -274.367627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.367627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.367627 (E_RNA) where: Base-Base interactions energy: -205.608 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.332 local terms energy: -68.557010 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -8.684 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -270.991616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.991616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.991616 (E_RNA) where: Base-Base interactions energy: -196.211 where: short stacking energy: -77.471 Base-Backbone interact. energy: -0.001 local terms energy: -74.779855 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -20.042 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: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -271.001547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.001547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.001547 (E_RNA) where: Base-Base interactions energy: -200.217 where: short stacking energy: -84.172 Base-Backbone interact. energy: -0.001 local terms energy: -71.149362 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -258.498350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.498350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.498350 (E_RNA) where: Base-Base interactions energy: -190.039 where: short stacking energy: -78.874 Base-Backbone interact. energy: -0.000 local terms energy: -69.732172 where: bonds (distance) C4'-P energy: -8.339 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -256.138219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.138219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.138219 (E_RNA) where: Base-Base interactions energy: -187.175 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.000 local terms energy: -68.962676 where: bonds (distance) C4'-P energy: -9.289 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -21.924 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -252.430553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.430553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.430553 (E_RNA) where: Base-Base interactions energy: -177.251 where: short stacking energy: -71.948 Base-Backbone interact. energy: -0.001 local terms energy: -76.539877 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -75.679218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.679218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.679218 (E_RNA) where: Base-Base interactions energy: -34.818 where: short stacking energy: -34.818 Base-Backbone interact. energy: 0.032 local terms energy: -40.893328 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -0.966 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -282.521491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.521491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.521491 (E_RNA) where: Base-Base interactions energy: -201.340 where: short stacking energy: -82.125 Base-Backbone interact. energy: -0.000 local terms energy: -81.259316 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -279.351191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.351191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.351191 (E_RNA) where: Base-Base interactions energy: -200.682 where: short stacking energy: -81.687 Base-Backbone interact. energy: -0.212 local terms energy: -78.457364 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -275.419085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.419085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.419085 (E_RNA) where: Base-Base interactions energy: -196.232 where: short stacking energy: -78.476 Base-Backbone interact. energy: -0.216 local terms energy: -79.148088 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -274.392508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.392508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.392508 (E_RNA) where: Base-Base interactions energy: -201.202 where: short stacking energy: -82.223 Base-Backbone interact. energy: -0.298 local terms energy: -73.572454 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -267.042998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.042998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.042998 (E_RNA) where: Base-Base interactions energy: -196.826 where: short stacking energy: -82.108 Base-Backbone interact. energy: -0.008 local terms energy: -71.111815 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -273.581093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.581093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.581093 (E_RNA) where: Base-Base interactions energy: -194.429 where: short stacking energy: -76.045 Base-Backbone interact. energy: -0.413 local terms energy: -78.739037 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -263.167964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.167964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.167964 (E_RNA) where: Base-Base interactions energy: -194.832 where: short stacking energy: -78.189 Base-Backbone interact. energy: -0.000 local terms energy: -68.739533 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -244.738791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.738791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.738791 (E_RNA) where: Base-Base interactions energy: -178.526 where: short stacking energy: -73.388 Base-Backbone interact. energy: -0.018 local terms energy: -66.307792 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -240.423526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.423526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.423526 (E_RNA) where: Base-Base interactions energy: -185.225 where: short stacking energy: -67.629 Base-Backbone interact. energy: -0.001 local terms energy: -56.534915 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -6.955 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -69.810303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.810303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.810303 (E_RNA) where: Base-Base interactions energy: -34.392 where: short stacking energy: -11.376 Base-Backbone interact. energy: -0.599 local terms energy: -37.977861 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: 6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -281.563090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.563090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.563090 (E_RNA) where: Base-Base interactions energy: -204.262 where: short stacking energy: -82.911 Base-Backbone interact. energy: -0.001 local terms energy: -78.199181 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -279.269550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.269550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.269550 (E_RNA) where: Base-Base interactions energy: -199.177 where: short stacking energy: -79.797 Base-Backbone interact. energy: -0.000 local terms energy: -81.143440 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -276.480352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.480352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.480352 (E_RNA) where: Base-Base interactions energy: -200.662 where: short stacking energy: -84.259 Base-Backbone interact. energy: -0.000 local terms energy: -76.377374 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -274.092677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.092677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.092677 (E_RNA) where: Base-Base interactions energy: -196.438 where: short stacking energy: -80.577 Base-Backbone interact. energy: -0.000 local terms energy: -77.654032 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -22.036 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -272.421817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.421817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.421817 (E_RNA) where: Base-Base interactions energy: -197.861 where: short stacking energy: -79.408 Base-Backbone interact. energy: -0.240 local terms energy: -75.159056 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -272.722084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.722084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.722084 (E_RNA) where: Base-Base interactions energy: -199.143 where: short stacking energy: -83.143 Base-Backbone interact. energy: -0.003 local terms energy: -74.399913 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -263.573210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.573210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.573210 (E_RNA) where: Base-Base interactions energy: -191.487 where: short stacking energy: -78.058 Base-Backbone interact. energy: -0.001 local terms energy: -72.273021 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -260.654160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.654160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.654160 (E_RNA) where: Base-Base interactions energy: -186.622 where: short stacking energy: -73.812 Base-Backbone interact. energy: -0.729 local terms energy: -73.303061 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -20.591 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: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -261.022896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.022896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.022896 (E_RNA) where: Base-Base interactions energy: -187.016 where: short stacking energy: -76.413 Base-Backbone interact. energy: -0.001 local terms energy: -75.825519 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -125.880964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.880964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.880964 (E_RNA) where: Base-Base interactions energy: -83.517 where: short stacking energy: -30.139 Base-Backbone interact. energy: -0.851 local terms energy: -41.897195 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -8.696 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -282.855073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.855073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.855073 (E_RNA) where: Base-Base interactions energy: -205.152 where: short stacking energy: -82.103 Base-Backbone interact. energy: -0.041 local terms energy: -77.661912 where: bonds (distance) C4'-P energy: -9.794 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -274.839883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.839883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.839883 (E_RNA) where: Base-Base interactions energy: -197.627 where: short stacking energy: -77.762 Base-Backbone interact. energy: -0.153 local terms energy: -77.631834 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -272.327323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.327323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.327323 (E_RNA) where: Base-Base interactions energy: -193.573 where: short stacking energy: -80.342 Base-Backbone interact. energy: -0.587 local terms energy: -78.167384 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -274.466165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.466165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.466165 (E_RNA) where: Base-Base interactions energy: -199.461 where: short stacking energy: -81.650 Base-Backbone interact. energy: -0.279 local terms energy: -74.781791 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -11.850 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: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -271.573525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.573525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.573525 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -82.585 Base-Backbone interact. energy: -0.000 local terms energy: -73.363266 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -262.355960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.355960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.355960 (E_RNA) where: Base-Base interactions energy: -191.088 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.000 local terms energy: -71.267117 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -259.287489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.287489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.287489 (E_RNA) where: Base-Base interactions energy: -186.425 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.212 local terms energy: -72.650574 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -19.449 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -262.431625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.431625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.431625 (E_RNA) where: Base-Base interactions energy: -191.828 where: short stacking energy: -79.271 Base-Backbone interact. energy: -0.001 local terms energy: -70.602609 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -255.396602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.396602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.396602 (E_RNA) where: Base-Base interactions energy: -184.289 where: short stacking energy: -72.725 Base-Backbone interact. energy: -0.297 local terms energy: -71.644108 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -134.362010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.362010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.362010 (E_RNA) where: Base-Base interactions energy: -79.456 where: short stacking energy: -28.698 Base-Backbone interact. energy: -0.320 local terms energy: -54.608467 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -277.146030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.146030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.146030 (E_RNA) where: Base-Base interactions energy: -200.276 where: short stacking energy: -82.445 Base-Backbone interact. energy: -0.242 local terms energy: -76.627814 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -280.326036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.326036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.326036 (E_RNA) where: Base-Base interactions energy: -202.446 where: short stacking energy: -82.892 Base-Backbone interact. energy: -0.743 local terms energy: -77.136919 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -275.414221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.414221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.414221 (E_RNA) where: Base-Base interactions energy: -199.001 where: short stacking energy: -84.307 Base-Backbone interact. energy: -0.489 local terms energy: -76.722701 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -10.303 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: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -276.171234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.171234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.171234 (E_RNA) where: Base-Base interactions energy: -198.862 where: short stacking energy: -78.860 Base-Backbone interact. energy: -0.001 local terms energy: -77.479245 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -271.812876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.812876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.812876 (E_RNA) where: Base-Base interactions energy: -200.755 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.000 local terms energy: -72.117480 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -269.253755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.253755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.253755 (E_RNA) where: Base-Base interactions energy: -195.068 where: short stacking energy: -80.741 Base-Backbone interact. energy: -0.000 local terms energy: -74.185614 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -20.939 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: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -265.307168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.307168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.307168 (E_RNA) where: Base-Base interactions energy: -194.567 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.000 local terms energy: -70.777385 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -9.791 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -248.887342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.887342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.887342 (E_RNA) where: Base-Base interactions energy: -182.759 where: short stacking energy: -72.810 Base-Backbone interact. energy: -0.830 local terms energy: -65.297993 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -19.672 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -256.919508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.919508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.919508 (E_RNA) where: Base-Base interactions energy: -188.061 where: short stacking energy: -81.969 Base-Backbone interact. energy: -0.000 local terms energy: -69.253492 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -124.189345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.189345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.189345 (E_RNA) where: Base-Base interactions energy: -69.087 where: short stacking energy: -33.066 Base-Backbone interact. energy: 0.029 local terms energy: -55.130771 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -11.462 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -5.570 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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -282.101689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.101689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.101689 (E_RNA) where: Base-Base interactions energy: -207.994 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.000 local terms energy: -74.214576 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -280.589938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.589938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.589938 (E_RNA) where: Base-Base interactions energy: -203.621 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.000 local terms energy: -77.262585 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -10.381 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -275.023747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.023747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.023747 (E_RNA) where: Base-Base interactions energy: -198.751 where: short stacking energy: -81.005 Base-Backbone interact. energy: -0.615 local terms energy: -75.657079 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -23.488 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: 349 Temperature: 1.050000 Total energy: -272.177871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.177871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.177871 (E_RNA) where: Base-Base interactions energy: -201.171 where: short stacking energy: -80.149 Base-Backbone interact. energy: -0.012 local terms energy: -70.994969 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -274.636780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.636780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.636780 (E_RNA) where: Base-Base interactions energy: -199.058 where: short stacking energy: -81.141 Base-Backbone interact. energy: -0.000 local terms energy: -75.993424 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -265.112896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.112896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.112896 (E_RNA) where: Base-Base interactions energy: -200.996 where: short stacking energy: -77.570 Base-Backbone interact. energy: -0.001 local terms energy: -64.116542 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -9.417 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -261.262307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.262307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.262307 (E_RNA) where: Base-Base interactions energy: -187.788 where: short stacking energy: -79.557 Base-Backbone interact. energy: -0.002 local terms energy: -73.472903 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -266.095885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.095885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.095885 (E_RNA) where: Base-Base interactions energy: -189.376 where: short stacking energy: -76.756 Base-Backbone interact. energy: -0.124 local terms energy: -76.595705 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -21.077 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -240.612174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.612174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.612174 (E_RNA) where: Base-Base interactions energy: -181.597 where: short stacking energy: -73.700 Base-Backbone interact. energy: -0.001 local terms energy: -59.013673 where: bonds (distance) C4'-P energy: -9.078 bonds (distance) P-C4' energy: -10.009 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -19.126 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: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -94.819373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.819373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.819373 (E_RNA) where: Base-Base interactions energy: -58.202 where: short stacking energy: -25.722 Base-Backbone interact. energy: -0.095 local terms energy: -36.522130 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -3.472 tors. eta vs tors. theta energy: 1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -282.335066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.335066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.335066 (E_RNA) where: Base-Base interactions energy: -200.760 where: short stacking energy: -80.855 Base-Backbone interact. energy: -0.000 local terms energy: -81.597682 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -277.716251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.716251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.716251 (E_RNA) where: Base-Base interactions energy: -195.909 where: short stacking energy: -79.370 Base-Backbone interact. energy: -0.000 local terms energy: -82.135068 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -271.601769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.601769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.601769 (E_RNA) where: Base-Base interactions energy: -196.368 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.001 local terms energy: -76.011446 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -277.933193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.933193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.933193 (E_RNA) where: Base-Base interactions energy: -200.687 where: short stacking energy: -81.956 Base-Backbone interact. energy: -0.000 local terms energy: -77.747483 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -11.106 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: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -275.824850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.824850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.824850 (E_RNA) where: Base-Base interactions energy: -202.492 where: short stacking energy: -83.800 Base-Backbone interact. energy: -0.000 local terms energy: -73.836925 where: bonds (distance) C4'-P energy: -7.831 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -264.570312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.570312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.570312 (E_RNA) where: Base-Base interactions energy: -197.823 where: short stacking energy: -80.703 Base-Backbone interact. energy: -0.001 local terms energy: -67.414697 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -260.255382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.255382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.255382 (E_RNA) where: Base-Base interactions energy: -186.472 where: short stacking energy: -76.538 Base-Backbone interact. energy: -0.001 local terms energy: -73.782719 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -255.750072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.750072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.750072 (E_RNA) where: Base-Base interactions energy: -183.954 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.000 local terms energy: -71.795427 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -253.216914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.216914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.216914 (E_RNA) where: Base-Base interactions energy: -192.077 where: short stacking energy: -76.777 Base-Backbone interact. energy: 0.010 local terms energy: -61.149922 where: bonds (distance) C4'-P energy: -9.530 bonds (distance) P-C4' energy: -9.657 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -21.419 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: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -147.887474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.887474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.887474 (E_RNA) where: Base-Base interactions energy: -96.079 where: short stacking energy: -43.938 Base-Backbone interact. energy: -0.150 local terms energy: -51.658648 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -285.942783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.942783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.942783 (E_RNA) where: Base-Base interactions energy: -204.356 where: short stacking energy: -82.338 Base-Backbone interact. energy: -0.000 local terms energy: -81.611475 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -274.692468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.692468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.692468 (E_RNA) where: Base-Base interactions energy: -196.390 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.000 local terms energy: -78.302143 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -277.297973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.297973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.297973 (E_RNA) where: Base-Base interactions energy: -196.330 where: short stacking energy: -77.780 Base-Backbone interact. energy: -0.000 local terms energy: -83.029314 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -273.158892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.158892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.158892 (E_RNA) where: Base-Base interactions energy: -198.998 where: short stacking energy: -83.021 Base-Backbone interact. energy: -0.279 local terms energy: -73.881434 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -272.204737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.204737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.204737 (E_RNA) where: Base-Base interactions energy: -193.538 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.041 local terms energy: -78.625881 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -265.492481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.492481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.492481 (E_RNA) where: Base-Base interactions energy: -197.432 where: short stacking energy: -81.468 Base-Backbone interact. energy: -0.001 local terms energy: -68.500861 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -260.681127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.681127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.681127 (E_RNA) where: Base-Base interactions energy: -192.463 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.000 local terms energy: -68.217822 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -7.673 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: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -263.984311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.984311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.984311 (E_RNA) where: Base-Base interactions energy: -194.679 where: short stacking energy: -80.863 Base-Backbone interact. energy: -0.002 local terms energy: -69.428411 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -257.503177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.503177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.503177 (E_RNA) where: Base-Base interactions energy: -191.282 where: short stacking energy: -77.610 Base-Backbone interact. energy: -0.313 local terms energy: -65.908055 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -9.979 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -149.060310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.060310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.060310 (E_RNA) where: Base-Base interactions energy: -91.091 where: short stacking energy: -42.157 Base-Backbone interact. energy: -0.118 local terms energy: -58.315400 where: bonds (distance) C4'-P energy: -9.012 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -280.315568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.315568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.315568 (E_RNA) where: Base-Base interactions energy: -202.366 where: short stacking energy: -85.289 Base-Backbone interact. energy: -0.000 local terms energy: -78.971134 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -286.518415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.518415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.518415 (E_RNA) where: Base-Base interactions energy: -203.563 where: short stacking energy: -84.149 Base-Backbone interact. energy: -0.000 local terms energy: -82.954880 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -280.341494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.341494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.341494 (E_RNA) where: Base-Base interactions energy: -200.380 where: short stacking energy: -83.611 Base-Backbone interact. energy: -0.238 local terms energy: -81.441040 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -269.755027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.755027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.755027 (E_RNA) where: Base-Base interactions energy: -190.521 where: short stacking energy: -74.645 Base-Backbone interact. energy: -0.000 local terms energy: -80.596364 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -269.580623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.580623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.580623 (E_RNA) where: Base-Base interactions energy: -194.661 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.231 local terms energy: -74.688665 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -21.998 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: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -268.439659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.439659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.439659 (E_RNA) where: Base-Base interactions energy: -193.919 where: short stacking energy: -83.540 Base-Backbone interact. energy: -0.006 local terms energy: -74.514270 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -21.655 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: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -266.189819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.189819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.189819 (E_RNA) where: Base-Base interactions energy: -193.024 where: short stacking energy: -76.827 Base-Backbone interact. energy: -0.041 local terms energy: -73.125160 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -21.557 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: 352 Temperature: 1.250000 Total energy: -259.464897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.464897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.464897 (E_RNA) where: Base-Base interactions energy: -191.789 where: short stacking energy: -78.285 Base-Backbone interact. energy: -0.001 local terms energy: -69.564719 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -10.319 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -12.315 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: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -256.202309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.202309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.202309 (E_RNA) where: Base-Base interactions energy: -181.426 where: short stacking energy: -78.185 Base-Backbone interact. energy: 0.094 local terms energy: -75.195333 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -165.932474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.932474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.932474 (E_RNA) where: Base-Base interactions energy: -113.545 where: short stacking energy: -48.424 Base-Backbone interact. energy: -0.946 local terms energy: -51.493909 where: bonds (distance) C4'-P energy: -6.605 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -7.813 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: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -284.642932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.642932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.642932 (E_RNA) where: Base-Base interactions energy: -203.399 where: short stacking energy: -83.195 Base-Backbone interact. energy: -0.001 local terms energy: -81.547205 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -280.571370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.571370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.571370 (E_RNA) where: Base-Base interactions energy: -201.650 where: short stacking energy: -83.368 Base-Backbone interact. energy: -0.000 local terms energy: -78.921080 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -275.385154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.385154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.385154 (E_RNA) where: Base-Base interactions energy: -199.042 where: short stacking energy: -79.924 Base-Backbone interact. energy: -0.241 local terms energy: -76.101677 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -21.503 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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -270.552947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.552947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.552947 (E_RNA) where: Base-Base interactions energy: -190.209 where: short stacking energy: -80.043 Base-Backbone interact. energy: 0.161 local terms energy: -80.505181 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -20.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -276.630811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.630811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.630811 (E_RNA) where: Base-Base interactions energy: -198.171 where: short stacking energy: -84.293 Base-Backbone interact. energy: -0.000 local terms energy: -78.459257 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -267.849362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.849362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.849362 (E_RNA) where: Base-Base interactions energy: -194.021 where: short stacking energy: -79.654 Base-Backbone interact. energy: -0.001 local terms energy: -74.043806 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -263.265543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.265543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.265543 (E_RNA) where: Base-Base interactions energy: -194.296 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.001 local terms energy: -70.785056 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -21.057 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: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -261.914016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.914016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.914016 (E_RNA) where: Base-Base interactions energy: -195.768 where: short stacking energy: -81.593 Base-Backbone interact. energy: -0.001 local terms energy: -66.144703 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -10.705 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -19.701 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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -257.328658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.328658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.328658 (E_RNA) where: Base-Base interactions energy: -188.860 where: short stacking energy: -78.246 Base-Backbone interact. energy: -0.002 local terms energy: -68.466685 where: bonds (distance) C4'-P energy: -10.420 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -6.806 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -167.726210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.726210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.726210 (E_RNA) where: Base-Base interactions energy: -117.382 where: short stacking energy: -47.750 Base-Backbone interact. energy: -0.987 local terms energy: -49.357526 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -7.085 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -9.959 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -286.555560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.555560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.555560 (E_RNA) where: Base-Base interactions energy: -203.976 where: short stacking energy: -83.647 Base-Backbone interact. energy: -0.000 local terms energy: -82.579695 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -275.939158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.939158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.939158 (E_RNA) where: Base-Base interactions energy: -197.802 where: short stacking energy: -77.546 Base-Backbone interact. energy: -0.608 local terms energy: -80.474911 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -277.713701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.713701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.713701 (E_RNA) where: Base-Base interactions energy: -200.266 where: short stacking energy: -81.440 Base-Backbone interact. energy: -0.630 local terms energy: -77.404186 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -9.200 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: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -277.644865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.644865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.644865 (E_RNA) where: Base-Base interactions energy: -199.834 where: short stacking energy: -80.259 Base-Backbone interact. energy: -0.123 local terms energy: -77.687785 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -271.432482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.432482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.432482 (E_RNA) where: Base-Base interactions energy: -192.714 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.000 local terms energy: -78.717592 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.040 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -264.948164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.948164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.948164 (E_RNA) where: Base-Base interactions energy: -191.407 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.240 local terms energy: -73.813816 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -264.884107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.884107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.884107 (E_RNA) where: Base-Base interactions energy: -189.753 where: short stacking energy: -80.045 Base-Backbone interact. energy: -0.001 local terms energy: -76.027949 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -261.116417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.116417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.116417 (E_RNA) where: Base-Base interactions energy: -185.914 where: short stacking energy: -76.731 Base-Backbone interact. energy: -0.003 local terms energy: -75.629582 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -9.384 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: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -250.594104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.594104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.594104 (E_RNA) where: Base-Base interactions energy: -185.199 where: short stacking energy: -72.793 Base-Backbone interact. energy: -0.000 local terms energy: -66.363436 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -165.256987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.256987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.256987 (E_RNA) where: Base-Base interactions energy: -108.256 where: short stacking energy: -47.175 Base-Backbone interact. energy: -0.079 local terms energy: -58.478552 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -282.422979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.422979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.422979 (E_RNA) where: Base-Base interactions energy: -203.244 where: short stacking energy: -83.601 Base-Backbone interact. energy: -0.534 local terms energy: -78.644937 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -12.260 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -279.090404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.090404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.090404 (E_RNA) where: Base-Base interactions energy: -195.138 where: short stacking energy: -80.427 Base-Backbone interact. energy: -0.000 local terms energy: -83.952015 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -278.531492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.531492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.531492 (E_RNA) where: Base-Base interactions energy: -196.368 where: short stacking energy: -79.448 Base-Backbone interact. energy: -0.000 local terms energy: -82.480091 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -273.451597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.451597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.451597 (E_RNA) where: Base-Base interactions energy: -198.427 where: short stacking energy: -81.662 Base-Backbone interact. energy: -0.041 local terms energy: -74.983475 where: bonds (distance) C4'-P energy: -8.759 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -12.661 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: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -274.708670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.708670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.708670 (E_RNA) where: Base-Base interactions energy: -194.888 where: short stacking energy: -80.575 Base-Backbone interact. energy: -0.001 local terms energy: -79.819311 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -11.530 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -269.156161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.156161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.156161 (E_RNA) where: Base-Base interactions energy: -190.442 where: short stacking energy: -79.711 Base-Backbone interact. energy: -0.936 local terms energy: -79.895113 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -271.272318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.272318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.272318 (E_RNA) where: Base-Base interactions energy: -194.826 where: short stacking energy: -82.976 Base-Backbone interact. energy: -0.000 local terms energy: -76.446593 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -258.807794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.807794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.807794 (E_RNA) where: Base-Base interactions energy: -185.837 where: short stacking energy: -79.554 Base-Backbone interact. energy: -0.002 local terms energy: -73.918036 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -261.475349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.475349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.475349 (E_RNA) where: Base-Base interactions energy: -191.422 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.000 local terms energy: -70.571910 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -9.873 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -151.698554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.698554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.698554 (E_RNA) where: Base-Base interactions energy: -99.185 where: short stacking energy: -42.323 Base-Backbone interact. energy: -0.441 local terms energy: -52.072825 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -11.195 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -11.433 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -289.669023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.669023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.669023 (E_RNA) where: Base-Base interactions energy: -210.724 where: short stacking energy: -85.253 Base-Backbone interact. energy: -0.000 local terms energy: -79.440061 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -280.329083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.329083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.329083 (E_RNA) where: Base-Base interactions energy: -198.239 where: short stacking energy: -81.206 Base-Backbone interact. energy: -0.575 local terms energy: -81.515683 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -22.822 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: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -275.290866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.290866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.290866 (E_RNA) where: Base-Base interactions energy: -199.138 where: short stacking energy: -78.780 Base-Backbone interact. energy: -0.042 local terms energy: -76.111505 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -272.265239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.265239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.265239 (E_RNA) where: Base-Base interactions energy: -190.164 where: short stacking energy: -77.480 Base-Backbone interact. energy: -0.000 local terms energy: -83.427641 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -264.904722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.904722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.904722 (E_RNA) where: Base-Base interactions energy: -188.850 where: short stacking energy: -77.707 Base-Backbone interact. energy: -0.002 local terms energy: -77.177021 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -266.071173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.071173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.071173 (E_RNA) where: Base-Base interactions energy: -198.062 where: short stacking energy: -80.610 Base-Backbone interact. energy: -0.122 local terms energy: -68.172565 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -11.385 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: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -264.863522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.863522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.863522 (E_RNA) where: Base-Base interactions energy: -192.384 where: short stacking energy: -81.306 Base-Backbone interact. energy: -0.486 local terms energy: -75.717562 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -262.286947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.286947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.286947 (E_RNA) where: Base-Base interactions energy: -194.605 where: short stacking energy: -80.583 Base-Backbone interact. energy: -0.000 local terms energy: -67.682146 where: bonds (distance) C4'-P energy: -6.782 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -260.460059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.460059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.460059 (E_RNA) where: Base-Base interactions energy: -192.026 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.000 local terms energy: -68.433815 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -156.012951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.012951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.012951 (E_RNA) where: Base-Base interactions energy: -100.894 where: short stacking energy: -44.590 Base-Backbone interact. energy: -1.527 local terms energy: -53.591517 where: bonds (distance) C4'-P energy: -9.757 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -7.716 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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -282.497223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.497223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.497223 (E_RNA) where: Base-Base interactions energy: -201.424 where: short stacking energy: -79.320 Base-Backbone interact. energy: -0.000 local terms energy: -81.451550 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -11.092 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: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -282.850645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.850645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.850645 (E_RNA) where: Base-Base interactions energy: -207.363 where: short stacking energy: -83.823 Base-Backbone interact. energy: -0.000 local terms energy: -75.487770 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -9.009 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: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -278.576796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.576796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.576796 (E_RNA) where: Base-Base interactions energy: -199.292 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.000 local terms energy: -79.284243 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -272.666791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.666791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.666791 (E_RNA) where: Base-Base interactions energy: -198.128 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.000 local terms energy: -74.784906 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -268.229374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.229374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.229374 (E_RNA) where: Base-Base interactions energy: -191.497 where: short stacking energy: -78.071 Base-Backbone interact. energy: -0.000 local terms energy: -76.957551 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -260.946593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.946593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.946593 (E_RNA) where: Base-Base interactions energy: -195.843 where: short stacking energy: -76.867 Base-Backbone interact. energy: -0.411 local terms energy: -64.878924 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -8.783 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -265.773581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.773581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.773581 (E_RNA) where: Base-Base interactions energy: -189.299 where: short stacking energy: -75.205 Base-Backbone interact. energy: -0.239 local terms energy: -76.235598 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -263.048033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.048033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.048033 (E_RNA) where: Base-Base interactions energy: -193.916 where: short stacking energy: -79.704 Base-Backbone interact. energy: -0.000 local terms energy: -69.132030 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -9.848 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -237.736609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.736609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.736609 (E_RNA) where: Base-Base interactions energy: -175.727 where: short stacking energy: -72.577 Base-Backbone interact. energy: -0.198 local terms energy: -62.058802 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -9.896 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -146.482925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.482925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.482925 (E_RNA) where: Base-Base interactions energy: -91.368 where: short stacking energy: -39.184 Base-Backbone interact. energy: -0.196 local terms energy: -55.036339 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -284.177461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.177461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.177461 (E_RNA) where: Base-Base interactions energy: -206.459 where: short stacking energy: -83.841 Base-Backbone interact. energy: -0.001 local terms energy: -77.738596 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -283.025558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.025558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.025558 (E_RNA) where: Base-Base interactions energy: -202.831 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.000 local terms energy: -80.194268 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -275.566863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.566863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.566863 (E_RNA) where: Base-Base interactions energy: -196.368 where: short stacking energy: -82.363 Base-Backbone interact. energy: -0.574 local terms energy: -79.213889 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -271.261014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.261014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.261014 (E_RNA) where: Base-Base interactions energy: -196.165 where: short stacking energy: -82.614 Base-Backbone interact. energy: -0.125 local terms energy: -74.970918 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -266.171083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.171083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.171083 (E_RNA) where: Base-Base interactions energy: -194.741 where: short stacking energy: -76.654 Base-Backbone interact. energy: -0.212 local terms energy: -71.218032 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -263.261883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.261883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.261883 (E_RNA) where: Base-Base interactions energy: -200.053 where: short stacking energy: -83.002 Base-Backbone interact. energy: -0.041 local terms energy: -63.944626 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -7.300 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -256.659754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.659754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.659754 (E_RNA) where: Base-Base interactions energy: -191.288 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.282 local terms energy: -65.089889 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -5.956 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -261.766194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.766194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.766194 (E_RNA) where: Base-Base interactions energy: -192.397 where: short stacking energy: -79.720 Base-Backbone interact. energy: -0.630 local terms energy: -68.738896 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -7.461 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -242.900261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.900261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.900261 (E_RNA) where: Base-Base interactions energy: -191.770 where: short stacking energy: -75.701 Base-Backbone interact. energy: -0.000 local terms energy: -52.921808 where: bonds (distance) C4'-P energy: -8.196 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -139.799846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.799846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.799846 (E_RNA) where: Base-Base interactions energy: -90.214 where: short stacking energy: -33.231 Base-Backbone interact. energy: -0.179 local terms energy: -50.315085 where: bonds (distance) C4'-P energy: -8.159 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -283.025941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.025941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.025941 (E_RNA) where: Base-Base interactions energy: -202.762 where: short stacking energy: -83.755 Base-Backbone interact. energy: -0.000 local terms energy: -80.503650 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -280.107929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.107929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.107929 (E_RNA) where: Base-Base interactions energy: -197.002 where: short stacking energy: -79.107 Base-Backbone interact. energy: -0.000 local terms energy: -83.413708 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -280.100151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.100151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.100151 (E_RNA) where: Base-Base interactions energy: -200.771 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.240 local terms energy: -79.089582 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -13.018 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -269.502243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.502243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.502243 (E_RNA) where: Base-Base interactions energy: -187.837 where: short stacking energy: -75.228 Base-Backbone interact. energy: -1.484 local terms energy: -80.181260 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -272.475082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.475082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.475082 (E_RNA) where: Base-Base interactions energy: -192.487 where: short stacking energy: -76.798 Base-Backbone interact. energy: -0.987 local terms energy: -79.001597 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -266.555321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.555321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.555321 (E_RNA) where: Base-Base interactions energy: -192.225 where: short stacking energy: -78.971 Base-Backbone interact. energy: -0.000 local terms energy: -74.329911 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -261.416179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.416179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.416179 (E_RNA) where: Base-Base interactions energy: -191.812 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.001 local terms energy: -69.640720 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -268.807769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.807769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.807769 (E_RNA) where: Base-Base interactions energy: -190.584 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.575 local terms energy: -77.648410 where: bonds (distance) C4'-P energy: -9.077 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -256.357643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.357643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.357643 (E_RNA) where: Base-Base interactions energy: -186.315 where: short stacking energy: -73.315 Base-Backbone interact. energy: -0.157 local terms energy: -73.010612 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -8.113 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: 3.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -133.592963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.592963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.592963 (E_RNA) where: Base-Base interactions energy: -92.067 where: short stacking energy: -41.060 Base-Backbone interact. energy: 0.230 local terms energy: -41.918938 where: bonds (distance) C4'-P energy: -9.521 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -3.206 flat angles P-C4'-P energy: -11.563 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: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -282.579103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.579103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.579103 (E_RNA) where: Base-Base interactions energy: -195.691 where: short stacking energy: -82.851 Base-Backbone interact. energy: -0.000 local terms energy: -87.424483 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -278.164409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.164409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.164409 (E_RNA) where: Base-Base interactions energy: -200.057 where: short stacking energy: -79.411 Base-Backbone interact. energy: -0.000 local terms energy: -78.490669 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -270.044706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.044706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.044706 (E_RNA) where: Base-Base interactions energy: -196.792 where: short stacking energy: -82.120 Base-Backbone interact. energy: -0.168 local terms energy: -73.084766 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -10.568 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -275.051520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.051520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.051520 (E_RNA) where: Base-Base interactions energy: -199.411 where: short stacking energy: -79.982 Base-Backbone interact. energy: -0.291 local terms energy: -76.390462 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.995 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: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -267.737333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.737333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.737333 (E_RNA) where: Base-Base interactions energy: -190.339 where: short stacking energy: -78.668 Base-Backbone interact. energy: -0.001 local terms energy: -77.397572 where: bonds (distance) C4'-P energy: -10.999 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -268.033251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.033251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.033251 (E_RNA) where: Base-Base interactions energy: -195.750 where: short stacking energy: -83.058 Base-Backbone interact. energy: -0.000 local terms energy: -72.858760 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -262.821182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.821182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.821182 (E_RNA) where: Base-Base interactions energy: -186.995 where: short stacking energy: -75.401 Base-Backbone interact. energy: -0.007 local terms energy: -75.819332 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -23.445 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -258.213603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.213603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.213603 (E_RNA) where: Base-Base interactions energy: -187.615 where: short stacking energy: -81.821 Base-Backbone interact. energy: -0.042 local terms energy: -71.688086 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -249.000189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.000189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.000189 (E_RNA) where: Base-Base interactions energy: -186.319 where: short stacking energy: -75.085 Base-Backbone interact. energy: -0.723 local terms energy: -61.958402 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -20.021 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: 360 Temperature: 1.350000 Total energy: -156.735424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.735424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.735424 (E_RNA) where: Base-Base interactions energy: -106.160 where: short stacking energy: -47.229 Base-Backbone interact. energy: -0.000 local terms energy: -53.948851 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -10.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -279.027529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.027529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.027529 (E_RNA) where: Base-Base interactions energy: -196.382 where: short stacking energy: -76.962 Base-Backbone interact. energy: -0.000 local terms energy: -83.645681 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -280.070569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.070569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.070569 (E_RNA) where: Base-Base interactions energy: -202.698 where: short stacking energy: -80.980 Base-Backbone interact. energy: -0.000 local terms energy: -77.372102 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -22.457 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: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -267.828415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.828415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.828415 (E_RNA) where: Base-Base interactions energy: -192.939 where: short stacking energy: -80.591 Base-Backbone interact. energy: -0.151 local terms energy: -74.866465 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -270.041230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.041230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.041230 (E_RNA) where: Base-Base interactions energy: -196.573 where: short stacking energy: -78.529 Base-Backbone interact. energy: -0.000 local terms energy: -77.694043 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -267.954519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.954519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.954519 (E_RNA) where: Base-Base interactions energy: -187.553 where: short stacking energy: -75.699 Base-Backbone interact. energy: -0.001 local terms energy: -80.830995 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -14.210 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: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -266.881019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.881019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.881019 (E_RNA) where: Base-Base interactions energy: -200.863 where: short stacking energy: -80.782 Base-Backbone interact. energy: -0.000 local terms energy: -66.425519 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -265.183734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.183734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.183734 (E_RNA) where: Base-Base interactions energy: -196.833 where: short stacking energy: -79.027 Base-Backbone interact. energy: -0.587 local terms energy: -67.763655 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -6.487 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -22.623 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: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -266.019948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.019948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.019948 (E_RNA) where: Base-Base interactions energy: -194.765 where: short stacking energy: -79.826 Base-Backbone interact. energy: -0.001 local terms energy: -73.240998 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -200.246963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.246963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.246963 (E_RNA) where: Base-Base interactions energy: -134.867 where: short stacking energy: -57.020 Base-Backbone interact. energy: -0.050 local terms energy: -66.203887 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -162.468091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.468091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.468091 (E_RNA) where: Base-Base interactions energy: -106.677 where: short stacking energy: -44.927 Base-Backbone interact. energy: -0.000 local terms energy: -55.790785 where: bonds (distance) C4'-P energy: -9.824 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -282.058622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.058622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.058622 (E_RNA) where: Base-Base interactions energy: -202.139 where: short stacking energy: -83.511 Base-Backbone interact. energy: -0.000 local terms energy: -80.063313 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -277.105667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.105667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.105667 (E_RNA) where: Base-Base interactions energy: -197.996 where: short stacking energy: -82.487 Base-Backbone interact. energy: -0.334 local terms energy: -78.775923 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -271.019588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.019588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.019588 (E_RNA) where: Base-Base interactions energy: -198.003 where: short stacking energy: -82.321 Base-Backbone interact. energy: -0.000 local terms energy: -74.142259 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -270.624152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.624152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.624152 (E_RNA) where: Base-Base interactions energy: -198.649 where: short stacking energy: -79.620 Base-Backbone interact. energy: -0.000 local terms energy: -71.974799 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -19.841 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -271.255948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.255948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.255948 (E_RNA) where: Base-Base interactions energy: -198.973 where: short stacking energy: -79.365 Base-Backbone interact. energy: -0.005 local terms energy: -72.277334 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -20.783 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: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -260.848025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.848025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.848025 (E_RNA) where: Base-Base interactions energy: -192.313 where: short stacking energy: -78.667 Base-Backbone interact. energy: -0.000 local terms energy: -69.435539 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -251.633756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.633756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.633756 (E_RNA) where: Base-Base interactions energy: -181.245 where: short stacking energy: -70.458 Base-Backbone interact. energy: -0.383 local terms energy: -70.005893 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -9.505 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -261.349834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.349834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.349834 (E_RNA) where: Base-Base interactions energy: -193.299 where: short stacking energy: -82.007 Base-Backbone interact. energy: -0.156 local terms energy: -67.894397 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -8.749 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -21.701 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -199.048412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.048412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.048412 (E_RNA) where: Base-Base interactions energy: -144.125 where: short stacking energy: -63.275 Base-Backbone interact. energy: -0.238 local terms energy: -55.427984 where: bonds (distance) C4'-P energy: -4.898 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -145.020479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.020479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.020479 (E_RNA) where: Base-Base interactions energy: -104.541 where: short stacking energy: -43.480 Base-Backbone interact. energy: -0.326 local terms energy: -40.153174 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -284.947024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.947024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.947024 (E_RNA) where: Base-Base interactions energy: -202.064 where: short stacking energy: -83.030 Base-Backbone interact. energy: -0.001 local terms energy: -83.010518 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -278.631146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.631146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.631146 (E_RNA) where: Base-Base interactions energy: -197.866 where: short stacking energy: -82.260 Base-Backbone interact. energy: -0.000 local terms energy: -80.764509 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -12.146 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -277.609157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.609157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.609157 (E_RNA) where: Base-Base interactions energy: -195.861 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.305 local terms energy: -81.442739 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -23.879 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -274.313505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.313505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.313505 (E_RNA) where: Base-Base interactions energy: -200.573 where: short stacking energy: -82.930 Base-Backbone interact. energy: -0.240 local terms energy: -73.788654 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -273.536855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.536855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.536855 (E_RNA) where: Base-Base interactions energy: -197.434 where: short stacking energy: -81.646 Base-Backbone interact. energy: -0.156 local terms energy: -75.946763 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -267.436462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.436462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.436462 (E_RNA) where: Base-Base interactions energy: -202.857 where: short stacking energy: -82.649 Base-Backbone interact. energy: -0.289 local terms energy: -66.576945 where: bonds (distance) C4'-P energy: -6.856 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -265.049525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.049525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.049525 (E_RNA) where: Base-Base interactions energy: -197.458 where: short stacking energy: -78.616 Base-Backbone interact. energy: -0.008 local terms energy: -69.824939 where: bonds (distance) C4'-P energy: -7.343 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -265.308717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.308717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.308717 (E_RNA) where: Base-Base interactions energy: -199.557 where: short stacking energy: -78.133 Base-Backbone interact. energy: -0.001 local terms energy: -65.750791 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -10.087 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -189.500767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.500767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.500767 (E_RNA) where: Base-Base interactions energy: -138.204 where: short stacking energy: -60.084 Base-Backbone interact. energy: 2.130 local terms energy: -55.292999 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -7.498 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -170.162861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.162861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.162861 (E_RNA) where: Base-Base interactions energy: -116.534 where: short stacking energy: -48.976 Base-Backbone interact. energy: -0.811 local terms energy: -52.817497 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -290.034969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.034969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.034969 (E_RNA) where: Base-Base interactions energy: -206.027 where: short stacking energy: -85.980 Base-Backbone interact. energy: -0.000 local terms energy: -84.007888 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -278.338315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.338315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.338315 (E_RNA) where: Base-Base interactions energy: -201.687 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.004 local terms energy: -76.647223 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -277.954831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.954831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.954831 (E_RNA) where: Base-Base interactions energy: -198.180 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.017 local terms energy: -80.692860 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -279.069733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.069733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.069733 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -79.461 Base-Backbone interact. energy: -0.000 local terms energy: -78.148949 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.650 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: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -278.054149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.054149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.054149 (E_RNA) where: Base-Base interactions energy: -197.958 where: short stacking energy: -81.523 Base-Backbone interact. energy: -0.000 local terms energy: -80.096509 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -22.652 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: 364 Temperature: 1.150000 Total energy: -264.768320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.768320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.768320 (E_RNA) where: Base-Base interactions energy: -193.038 where: short stacking energy: -80.281 Base-Backbone interact. energy: -0.041 local terms energy: -71.689090 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -10.353 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -9.980 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -249.489257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.489257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.489257 (E_RNA) where: Base-Base interactions energy: -180.587 where: short stacking energy: -75.664 Base-Backbone interact. energy: -0.002 local terms energy: -69.886803 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -9.421 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: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -260.466214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.466214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.466214 (E_RNA) where: Base-Base interactions energy: -189.322 where: short stacking energy: -77.890 Base-Backbone interact. energy: -0.295 local terms energy: -70.848700 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -166.196090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.196090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.196090 (E_RNA) where: Base-Base interactions energy: -113.845 where: short stacking energy: -46.306 Base-Backbone interact. energy: 0.531 local terms energy: -55.425174 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -8.591 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -198.713407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.713407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.713407 (E_RNA) where: Base-Base interactions energy: -146.025 where: short stacking energy: -57.191 Base-Backbone interact. energy: -0.015 local terms energy: -52.673383 where: bonds (distance) C4'-P energy: -5.737 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -16.008 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: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -287.829620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.829620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.829620 (E_RNA) where: Base-Base interactions energy: -205.181 where: short stacking energy: -86.064 Base-Backbone interact. energy: -0.000 local terms energy: -82.798916 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -277.084876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.084876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.084876 (E_RNA) where: Base-Base interactions energy: -197.932 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.001 local terms energy: -79.152235 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -22.122 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -280.859066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.859066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.859066 (E_RNA) where: Base-Base interactions energy: -203.179 where: short stacking energy: -82.118 Base-Backbone interact. energy: -0.000 local terms energy: -77.679759 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -270.014212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.014212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.014212 (E_RNA) where: Base-Base interactions energy: -201.883 where: short stacking energy: -76.046 Base-Backbone interact. energy: -0.000 local terms energy: -68.650431 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -8.156 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -266.331244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.331244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.331244 (E_RNA) where: Base-Base interactions energy: -193.323 where: short stacking energy: -78.162 Base-Backbone interact. energy: -0.006 local terms energy: -74.969566 where: bonds (distance) C4'-P energy: -8.125 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -269.522196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.522196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.522196 (E_RNA) where: Base-Base interactions energy: -196.857 where: short stacking energy: -78.692 Base-Backbone interact. energy: -0.000 local terms energy: -72.664489 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -22.032 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: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -266.470387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.470387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.470387 (E_RNA) where: Base-Base interactions energy: -194.258 where: short stacking energy: -80.336 Base-Backbone interact. energy: -0.000 local terms energy: -73.149964 where: bonds (distance) C4'-P energy: -8.804 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -260.299208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.299208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.299208 (E_RNA) where: Base-Base interactions energy: -194.538 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.000 local terms energy: -65.761456 where: bonds (distance) C4'-P energy: -9.194 bonds (distance) P-C4' energy: -7.949 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -22.509 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -154.774582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.774582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.774582 (E_RNA) where: Base-Base interactions energy: -103.262 where: short stacking energy: -40.380 Base-Backbone interact. energy: -0.363 local terms energy: -52.242456 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -7.106 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: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -189.365570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.365570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.365570 (E_RNA) where: Base-Base interactions energy: -130.734 where: short stacking energy: -59.396 Base-Backbone interact. energy: -0.060 local terms energy: -58.571603 where: bonds (distance) C4'-P energy: -6.877 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -275.218745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.218745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.218745 (E_RNA) where: Base-Base interactions energy: -200.345 where: short stacking energy: -85.518 Base-Backbone interact. energy: -0.002 local terms energy: -75.536717 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -286.864097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.864097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.864097 (E_RNA) where: Base-Base interactions energy: -202.341 where: short stacking energy: -81.355 Base-Backbone interact. energy: -0.000 local terms energy: -84.525545 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -275.161770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.161770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.161770 (E_RNA) where: Base-Base interactions energy: -200.025 where: short stacking energy: -83.103 Base-Backbone interact. energy: -0.412 local terms energy: -76.592868 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -276.693644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.693644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.693644 (E_RNA) where: Base-Base interactions energy: -199.391 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.000 local terms energy: -80.439555 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -268.975059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.975059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.975059 (E_RNA) where: Base-Base interactions energy: -192.012 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.537 local terms energy: -76.426748 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -272.500618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.500618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.500618 (E_RNA) where: Base-Base interactions energy: -200.912 where: short stacking energy: -84.227 Base-Backbone interact. energy: -0.002 local terms energy: -71.587441 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -8.431 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -22.491 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: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -260.609241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.609241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.609241 (E_RNA) where: Base-Base interactions energy: -184.670 where: short stacking energy: -75.459 Base-Backbone interact. energy: -0.000 local terms energy: -75.938941 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -261.465765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.465765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.465765 (E_RNA) where: Base-Base interactions energy: -192.978 where: short stacking energy: -74.618 Base-Backbone interact. energy: -0.000 local terms energy: -68.487481 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -21.419 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -179.255225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.255225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.255225 (E_RNA) where: Base-Base interactions energy: -120.975 where: short stacking energy: -52.717 Base-Backbone interact. energy: 0.116 local terms energy: -58.787451 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -2.046 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -159.395998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.395998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.395998 (E_RNA) where: Base-Base interactions energy: -105.709 where: short stacking energy: -46.201 Base-Backbone interact. energy: -0.222 local terms energy: -53.464279 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -10.911 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -281.777267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.777267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.777267 (E_RNA) where: Base-Base interactions energy: -201.169 where: short stacking energy: -79.739 Base-Backbone interact. energy: -0.413 local terms energy: -80.195427 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -279.623147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.623147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.623147 (E_RNA) where: Base-Base interactions energy: -197.584 where: short stacking energy: -80.741 Base-Backbone interact. energy: -0.002 local terms energy: -82.036403 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -274.807340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.807340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.807340 (E_RNA) where: Base-Base interactions energy: -197.375 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.723 local terms energy: -76.709843 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -273.481483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.481483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.481483 (E_RNA) where: Base-Base interactions energy: -196.674 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.000 local terms energy: -76.806758 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -8.146 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -272.447254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.447254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.447254 (E_RNA) where: Base-Base interactions energy: -196.429 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.280 local terms energy: -77.253637 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -266.526368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.526368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.526368 (E_RNA) where: Base-Base interactions energy: -188.969 where: short stacking energy: -75.555 Base-Backbone interact. energy: -0.812 local terms energy: -77.122099 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -267.045478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.045478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.045478 (E_RNA) where: Base-Base interactions energy: -191.336 where: short stacking energy: -77.085 Base-Backbone interact. energy: -0.009 local terms energy: -75.700012 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -261.984642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.984642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.984642 (E_RNA) where: Base-Base interactions energy: -186.573 where: short stacking energy: -72.387 Base-Backbone interact. energy: -0.000 local terms energy: -75.411930 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -9.168 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -22.693 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: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -170.186222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.186222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.186222 (E_RNA) where: Base-Base interactions energy: -115.917 where: short stacking energy: -51.365 Base-Backbone interact. energy: -0.224 local terms energy: -54.045116 where: bonds (distance) C4'-P energy: -9.086 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -11.353 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: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -168.331984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.331984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.331984 (E_RNA) where: Base-Base interactions energy: -112.473 where: short stacking energy: -48.787 Base-Backbone interact. energy: -0.014 local terms energy: -57.440996 where: bonds (distance) C4'-P energy: -9.339 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -282.028526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.028526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.028526 (E_RNA) where: Base-Base interactions energy: -200.934 where: short stacking energy: -78.958 Base-Backbone interact. energy: -0.000 local terms energy: -81.094653 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -278.961651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.961651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.961651 (E_RNA) where: Base-Base interactions energy: -197.875 where: short stacking energy: -81.627 Base-Backbone interact. energy: -0.000 local terms energy: -81.085906 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -273.614734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.614734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.614734 (E_RNA) where: Base-Base interactions energy: -196.980 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.000 local terms energy: -76.634441 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -20.247 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: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -276.587355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.587355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.587355 (E_RNA) where: Base-Base interactions energy: -198.477 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.000 local terms energy: -78.109819 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -273.558642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.558642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.558642 (E_RNA) where: Base-Base interactions energy: -201.262 where: short stacking energy: -80.247 Base-Backbone interact. energy: -0.001 local terms energy: -72.295033 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -270.984211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.984211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.984211 (E_RNA) where: Base-Base interactions energy: -191.973 where: short stacking energy: -76.506 Base-Backbone interact. energy: -0.000 local terms energy: -79.116153 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -13.287 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: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -259.477849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.477849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.477849 (E_RNA) where: Base-Base interactions energy: -186.489 where: short stacking energy: -77.332 Base-Backbone interact. energy: -0.124 local terms energy: -72.864955 where: bonds (distance) C4'-P energy: -8.159 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -251.264199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.264199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.264199 (E_RNA) where: Base-Base interactions energy: -182.979 where: short stacking energy: -73.357 Base-Backbone interact. energy: -0.000 local terms energy: -68.284931 where: bonds (distance) C4'-P energy: -9.032 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -20.625 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: 368 Temperature: 1.300000 Total energy: -166.478056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.478056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.478056 (E_RNA) where: Base-Base interactions energy: -117.901 where: short stacking energy: -55.519 Base-Backbone interact. energy: -0.092 local terms energy: -49.358460 where: bonds (distance) C4'-P energy: -3.688 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -8.591 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: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -175.661129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.661129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.661129 (E_RNA) where: Base-Base interactions energy: -119.185 where: short stacking energy: -54.765 Base-Backbone interact. energy: -0.394 local terms energy: -56.081676 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -286.190158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.190158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.190158 (E_RNA) where: Base-Base interactions energy: -204.570 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.156 local terms energy: -82.014817 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -273.880427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.880427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.880427 (E_RNA) where: Base-Base interactions energy: -192.289 where: short stacking energy: -81.161 Base-Backbone interact. energy: -0.000 local terms energy: -81.590560 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -279.359418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.359418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.359418 (E_RNA) where: Base-Base interactions energy: -196.468 where: short stacking energy: -75.502 Base-Backbone interact. energy: -0.000 local terms energy: -82.891116 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -11.884 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -274.240955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.240955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.240955 (E_RNA) where: Base-Base interactions energy: -196.858 where: short stacking energy: -80.078 Base-Backbone interact. energy: -0.001 local terms energy: -77.382428 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -265.916837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.916837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.916837 (E_RNA) where: Base-Base interactions energy: -193.733 where: short stacking energy: -74.723 Base-Backbone interact. energy: -0.000 local terms energy: -72.746000 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -257.343775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.343775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.343775 (E_RNA) where: Base-Base interactions energy: -189.286 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.000 local terms energy: -68.057645 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -7.942 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -244.413320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.413320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.413320 (E_RNA) where: Base-Base interactions energy: -183.720 where: short stacking energy: -72.790 Base-Backbone interact. energy: -0.002 local terms energy: -61.101338 where: bonds (distance) C4'-P energy: -7.334 bonds (distance) P-C4' energy: -11.853 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -259.494544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.494544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.494544 (E_RNA) where: Base-Base interactions energy: -182.159 where: short stacking energy: -74.019 Base-Backbone interact. energy: -0.003 local terms energy: -77.332447 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -180.856711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.856711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.856711 (E_RNA) where: Base-Base interactions energy: -115.420 where: short stacking energy: -52.801 Base-Backbone interact. energy: -0.051 local terms energy: -65.386004 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -9.752 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -166.781843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.781843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.781843 (E_RNA) where: Base-Base interactions energy: -107.626 where: short stacking energy: -48.146 Base-Backbone interact. energy: 0.870 local terms energy: -60.025887 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -10.082 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: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -282.981602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.981602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.981602 (E_RNA) where: Base-Base interactions energy: -199.549 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.041 local terms energy: -84.190290 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -278.349401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.349401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.349401 (E_RNA) where: Base-Base interactions energy: -204.883 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.041 local terms energy: -73.425128 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -11.105 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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -275.394653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.394653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.394653 (E_RNA) where: Base-Base interactions energy: -197.919 where: short stacking energy: -78.648 Base-Backbone interact. energy: -0.002 local terms energy: -77.473536 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -265.700793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.700793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.700793 (E_RNA) where: Base-Base interactions energy: -198.680 where: short stacking energy: -81.833 Base-Backbone interact. energy: -0.000 local terms energy: -69.444843 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -262.600195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.600195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.600195 (E_RNA) where: Base-Base interactions energy: -194.301 where: short stacking energy: -80.368 Base-Backbone interact. energy: -0.001 local terms energy: -68.376649 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -9.471 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -264.027442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.027442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.027442 (E_RNA) where: Base-Base interactions energy: -193.086 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.001 local terms energy: -71.394550 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -11.510 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: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -264.178008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.178008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.178008 (E_RNA) where: Base-Base interactions energy: -196.650 where: short stacking energy: -79.018 Base-Backbone interact. energy: -0.589 local terms energy: -68.962169 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -10.252 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -254.810052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.810052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.810052 (E_RNA) where: Base-Base interactions energy: -182.722 where: short stacking energy: -75.146 Base-Backbone interact. energy: -0.001 local terms energy: -72.246972 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -176.866310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.866310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.866310 (E_RNA) where: Base-Base interactions energy: -123.669 where: short stacking energy: -48.349 Base-Backbone interact. energy: -0.097 local terms energy: -53.100430 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -8.914 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -165.518456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.518456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.518456 (E_RNA) where: Base-Base interactions energy: -110.003 where: short stacking energy: -49.428 Base-Backbone interact. energy: -0.693 local terms energy: -54.822589 where: bonds (distance) C4'-P energy: -6.345 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -12.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -279.426580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.426580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.426580 (E_RNA) where: Base-Base interactions energy: -199.089 where: short stacking energy: -79.644 Base-Backbone interact. energy: -0.000 local terms energy: -80.337465 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -20.662 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -277.503193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.503193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.503193 (E_RNA) where: Base-Base interactions energy: -200.566 where: short stacking energy: -79.819 Base-Backbone interact. energy: -0.003 local terms energy: -76.934907 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -271.512211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.512211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.512211 (E_RNA) where: Base-Base interactions energy: -191.133 where: short stacking energy: -73.951 Base-Backbone interact. energy: -0.238 local terms energy: -80.141273 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -272.685808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.685808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.685808 (E_RNA) where: Base-Base interactions energy: -200.378 where: short stacking energy: -82.238 Base-Backbone interact. energy: -0.041 local terms energy: -72.266376 where: bonds (distance) C4'-P energy: -8.417 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -258.386307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.386307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.386307 (E_RNA) where: Base-Base interactions energy: -205.801 where: short stacking energy: -71.278 Base-Backbone interact. energy: -0.092 local terms energy: -52.494213 where: bonds (distance) C4'-P energy: -4.106 bonds (distance) P-C4' energy: -10.253 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -7.950 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: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -270.120218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.120218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.120218 (E_RNA) where: Base-Base interactions energy: -197.070 where: short stacking energy: -81.622 Base-Backbone interact. energy: -0.412 local terms energy: -72.731621 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -271.577078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.577078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.577078 (E_RNA) where: Base-Base interactions energy: -194.617 where: short stacking energy: -80.929 Base-Backbone interact. energy: -0.006 local terms energy: -76.954321 where: bonds (distance) C4'-P energy: -6.811 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -12.808 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -257.970067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.970067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.970067 (E_RNA) where: Base-Base interactions energy: -197.697 where: short stacking energy: -70.245 Base-Backbone interact. energy: -0.104 local terms energy: -60.635811 where: bonds (distance) C4'-P energy: -8.391 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -181.106504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.106504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.106504 (E_RNA) where: Base-Base interactions energy: -133.153 where: short stacking energy: -59.900 Base-Backbone interact. energy: 0.562 local terms energy: -48.515081 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -6.020 flat angles P-C4'-P energy: -5.496 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: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -178.035295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.035295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.035295 (E_RNA) where: Base-Base interactions energy: -127.415 where: short stacking energy: -48.021 Base-Backbone interact. energy: 2.522 local terms energy: -53.141755 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -285.906368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.906368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.906368 (E_RNA) where: Base-Base interactions energy: -208.676 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.000 local terms energy: -78.226263 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -277.754293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.754293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.754293 (E_RNA) where: Base-Base interactions energy: -204.152 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.122 local terms energy: -73.479876 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -270.753012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.753012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.753012 (E_RNA) where: Base-Base interactions energy: -197.882 where: short stacking energy: -82.350 Base-Backbone interact. energy: -0.000 local terms energy: -73.131326 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -12.074 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: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -272.832139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.832139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.832139 (E_RNA) where: Base-Base interactions energy: -200.560 where: short stacking energy: -81.605 Base-Backbone interact. energy: -0.125 local terms energy: -72.147911 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -268.225146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.225146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.225146 (E_RNA) where: Base-Base interactions energy: -194.050 where: short stacking energy: -77.950 Base-Backbone interact. energy: -0.660 local terms energy: -74.508670 where: bonds (distance) C4'-P energy: -9.273 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -257.408306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.408306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.408306 (E_RNA) where: Base-Base interactions energy: -191.742 where: short stacking energy: -68.491 Base-Backbone interact. energy: -0.326 local terms energy: -65.340185 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -263.239448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.239448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.239448 (E_RNA) where: Base-Base interactions energy: -193.668 where: short stacking energy: -77.503 Base-Backbone interact. energy: -0.021 local terms energy: -70.968711 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -257.184715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.184715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.184715 (E_RNA) where: Base-Base interactions energy: -184.990 where: short stacking energy: -67.057 Base-Backbone interact. energy: -0.000 local terms energy: -72.195018 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -156.691590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.691590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.691590 (E_RNA) where: Base-Base interactions energy: -104.617 where: short stacking energy: -41.645 Base-Backbone interact. energy: -0.317 local terms energy: -51.845568 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -7.268 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -169.767983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.767983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.767983 (E_RNA) where: Base-Base interactions energy: -110.076 where: short stacking energy: -46.050 Base-Backbone interact. energy: -0.094 local terms energy: -61.059684 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -279.686658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.686658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.686658 (E_RNA) where: Base-Base interactions energy: -201.116 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.727 local terms energy: -78.348416 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -282.415506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.415506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.415506 (E_RNA) where: Base-Base interactions energy: -203.136 where: short stacking energy: -81.740 Base-Backbone interact. energy: -0.845 local terms energy: -78.616079 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -278.249032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.249032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.249032 (E_RNA) where: Base-Base interactions energy: -198.705 where: short stacking energy: -79.720 Base-Backbone interact. energy: -0.000 local terms energy: -79.544282 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -20.932 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -274.542228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.542228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.542228 (E_RNA) where: Base-Base interactions energy: -197.127 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.001 local terms energy: -77.414506 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -277.632648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.632648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.632648 (E_RNA) where: Base-Base interactions energy: -203.569 where: short stacking energy: -84.809 Base-Backbone interact. energy: -0.156 local terms energy: -74.294730 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -266.495014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.495014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.495014 (E_RNA) where: Base-Base interactions energy: -192.074 where: short stacking energy: -75.258 Base-Backbone interact. energy: -0.013 local terms energy: -74.407763 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -256.312965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.312965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.312965 (E_RNA) where: Base-Base interactions energy: -185.566 where: short stacking energy: -62.981 Base-Backbone interact. energy: -0.010 local terms energy: -71.434020 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -257.617891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.617891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.617891 (E_RNA) where: Base-Base interactions energy: -188.255 where: short stacking energy: -76.350 Base-Backbone interact. energy: -0.632 local terms energy: -68.730842 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -210.891636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.891636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.891636 (E_RNA) where: Base-Base interactions energy: -142.000 where: short stacking energy: -56.254 Base-Backbone interact. energy: -0.294 local terms energy: -68.597556 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -178.036245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.036245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.036245 (E_RNA) where: Base-Base interactions energy: -125.849 where: short stacking energy: -45.554 Base-Backbone interact. energy: -0.168 local terms energy: -52.119310 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -278.592008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.592008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.592008 (E_RNA) where: Base-Base interactions energy: -202.337 where: short stacking energy: -79.993 Base-Backbone interact. energy: -0.216 local terms energy: -78.863760 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.824 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -279.759924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.759924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.759924 (E_RNA) where: Base-Base interactions energy: -202.693 where: short stacking energy: -82.296 Base-Backbone interact. energy: -0.000 local terms energy: -77.066372 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -21.672 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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -271.879353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.879353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.879353 (E_RNA) where: Base-Base interactions energy: -201.042 where: short stacking energy: -84.201 Base-Backbone interact. energy: 0.435 local terms energy: -71.347817 where: bonds (distance) C4'-P energy: -7.297 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -274.445557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.445557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.445557 (E_RNA) where: Base-Base interactions energy: -199.803 where: short stacking energy: -79.820 Base-Backbone interact. energy: -0.000 local terms energy: -74.676380 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -266.829522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.829522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.829522 (E_RNA) where: Base-Base interactions energy: -202.157 where: short stacking energy: -82.586 Base-Backbone interact. energy: -0.000 local terms energy: -64.672030 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -4.354 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -267.666150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.666150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.666150 (E_RNA) where: Base-Base interactions energy: -196.936 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.001 local terms energy: -70.729037 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -21.291 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: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -267.870405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.870405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.870405 (E_RNA) where: Base-Base interactions energy: -199.058 where: short stacking energy: -84.837 Base-Backbone interact. energy: -0.294 local terms energy: -68.518110 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -258.726136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.726136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.726136 (E_RNA) where: Base-Base interactions energy: -192.382 where: short stacking energy: -71.304 Base-Backbone interact. energy: -0.003 local terms energy: -66.341322 where: bonds (distance) C4'-P energy: -9.670 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -216.340519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.340519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.340519 (E_RNA) where: Base-Base interactions energy: -150.678 where: short stacking energy: -57.348 Base-Backbone interact. energy: -0.091 local terms energy: -65.572152 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -9.558 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -211.819117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.819117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.819117 (E_RNA) where: Base-Base interactions energy: -155.382 where: short stacking energy: -61.031 Base-Backbone interact. energy: -0.562 local terms energy: -55.874732 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -9.957 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -279.811014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.811014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.811014 (E_RNA) where: Base-Base interactions energy: -202.413 where: short stacking energy: -82.255 Base-Backbone interact. energy: -0.001 local terms energy: -77.396744 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -21.021 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: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -283.537919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.537919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.537919 (E_RNA) where: Base-Base interactions energy: -198.589 where: short stacking energy: -79.139 Base-Backbone interact. energy: -0.000 local terms energy: -84.948555 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -23.654 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -276.336131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.336131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.336131 (E_RNA) where: Base-Base interactions energy: -195.977 where: short stacking energy: -82.480 Base-Backbone interact. energy: -0.001 local terms energy: -81.370929 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -269.795297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.795297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.795297 (E_RNA) where: Base-Base interactions energy: -197.746 where: short stacking energy: -78.764 Base-Backbone interact. energy: -0.304 local terms energy: -71.745167 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -22.922 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: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -271.597313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.597313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.597313 (E_RNA) where: Base-Base interactions energy: -197.021 where: short stacking energy: -79.315 Base-Backbone interact. energy: -0.002 local terms energy: -74.574443 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -268.350150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.350150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.350150 (E_RNA) where: Base-Base interactions energy: -200.402 where: short stacking energy: -82.510 Base-Backbone interact. energy: -0.000 local terms energy: -67.947751 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -271.788666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.788666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.788666 (E_RNA) where: Base-Base interactions energy: -195.353 where: short stacking energy: -78.446 Base-Backbone interact. energy: -0.001 local terms energy: -76.434287 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -254.321533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.321533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.321533 (E_RNA) where: Base-Base interactions energy: -180.683 where: short stacking energy: -60.146 Base-Backbone interact. energy: -0.068 local terms energy: -73.570261 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -224.902093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.902093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.902093 (E_RNA) where: Base-Base interactions energy: -153.748 where: short stacking energy: -67.457 Base-Backbone interact. energy: -0.005 local terms energy: -73.102523 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -249.954714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.954714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.954714 (E_RNA) where: Base-Base interactions energy: -191.110 where: short stacking energy: -80.425 Base-Backbone interact. energy: -0.481 local terms energy: -66.111783 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -8.605 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: 7.748 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -283.474983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.474983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.474983 (E_RNA) where: Base-Base interactions energy: -201.335 where: short stacking energy: -80.757 Base-Backbone interact. energy: -0.280 local terms energy: -81.860798 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -23.528 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: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -281.745268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.745268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.745268 (E_RNA) where: Base-Base interactions energy: -205.227 where: short stacking energy: -83.790 Base-Backbone interact. energy: -0.002 local terms energy: -76.516010 where: bonds (distance) C4'-P energy: -8.416 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -23.930 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: 376 Temperature: 1.000000 Total energy: -273.869112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.869112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.869112 (E_RNA) where: Base-Base interactions energy: -198.834 where: short stacking energy: -82.391 Base-Backbone interact. energy: -0.575 local terms energy: -74.460612 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -275.010144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.010144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.010144 (E_RNA) where: Base-Base interactions energy: -203.102 where: short stacking energy: -80.778 Base-Backbone interact. energy: -0.002 local terms energy: -72.651066 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -271.698255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.698255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.698255 (E_RNA) where: Base-Base interactions energy: -197.907 where: short stacking energy: -81.481 Base-Backbone interact. energy: -0.607 local terms energy: -73.184038 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -259.640143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.640143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.640143 (E_RNA) where: Base-Base interactions energy: -193.293 where: short stacking energy: -75.137 Base-Backbone interact. energy: -0.648 local terms energy: -67.345897 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -256.950957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.950957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.950957 (E_RNA) where: Base-Base interactions energy: -189.486 where: short stacking energy: -69.258 Base-Backbone interact. energy: -0.093 local terms energy: -67.371495 where: bonds (distance) C4'-P energy: -8.560 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -263.451824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.451824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.451824 (E_RNA) where: Base-Base interactions energy: -190.564 where: short stacking energy: -79.856 Base-Backbone interact. energy: -0.247 local terms energy: -72.641612 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -20.313 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: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -246.669286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.669286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.669286 (E_RNA) where: Base-Base interactions energy: -187.572 where: short stacking energy: -76.241 Base-Backbone interact. energy: -0.001 local terms energy: -61.501433 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -5.341 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -256.041086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.041086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.041086 (E_RNA) where: Base-Base interactions energy: -184.924 where: short stacking energy: -73.895 Base-Backbone interact. energy: -0.000 local terms energy: -71.887809 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -280.214318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.214318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.214318 (E_RNA) where: Base-Base interactions energy: -201.284 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.000 local terms energy: -78.999301 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -277.661990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.661990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.661990 (E_RNA) where: Base-Base interactions energy: -201.645 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.001 local terms energy: -76.947928 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -286.301483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.301483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.301483 (E_RNA) where: Base-Base interactions energy: -206.534 where: short stacking energy: -85.084 Base-Backbone interact. energy: -0.000 local terms energy: -79.767694 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -273.882933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.882933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.882933 (E_RNA) where: Base-Base interactions energy: -197.041 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.000 local terms energy: -78.186294 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -268.240556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.240556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.240556 (E_RNA) where: Base-Base interactions energy: -197.873 where: short stacking energy: -80.982 Base-Backbone interact. energy: -0.042 local terms energy: -71.735966 where: bonds (distance) C4'-P energy: -9.765 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -264.142172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.142172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.142172 (E_RNA) where: Base-Base interactions energy: -192.954 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.240 local terms energy: -72.135055 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -20.236 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: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -258.857726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.857726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.857726 (E_RNA) where: Base-Base interactions energy: -182.473 where: short stacking energy: -76.556 Base-Backbone interact. energy: -0.124 local terms energy: -76.723698 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -246.570730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.570730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.570730 (E_RNA) where: Base-Base interactions energy: -177.278 where: short stacking energy: -69.202 Base-Backbone interact. energy: -0.787 local terms energy: -68.505744 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -10.566 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -253.041403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.041403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.041403 (E_RNA) where: Base-Base interactions energy: -187.979 where: short stacking energy: -78.219 Base-Backbone interact. energy: -0.180 local terms energy: -64.882505 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -237.505673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.505673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.505673 (E_RNA) where: Base-Base interactions energy: -178.334 where: short stacking energy: -69.219 Base-Backbone interact. energy: -0.000 local terms energy: -59.906512 where: bonds (distance) C4'-P energy: -6.767 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -7.723 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: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -283.850982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.850982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.850982 (E_RNA) where: Base-Base interactions energy: -203.380 where: short stacking energy: -83.291 Base-Backbone interact. energy: -0.000 local terms energy: -80.470487 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -279.803769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.803769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.803769 (E_RNA) where: Base-Base interactions energy: -196.303 where: short stacking energy: -83.056 Base-Backbone interact. energy: -0.000 local terms energy: -83.500822 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -23.322 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: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -274.994770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.994770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.994770 (E_RNA) where: Base-Base interactions energy: -197.968 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.001 local terms energy: -77.025073 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -22.743 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: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -267.696967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.696967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.696967 (E_RNA) where: Base-Base interactions energy: -196.662 where: short stacking energy: -79.615 Base-Backbone interact. energy: -0.006 local terms energy: -72.503481 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -266.297979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.297979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.297979 (E_RNA) where: Base-Base interactions energy: -196.630 where: short stacking energy: -79.494 Base-Backbone interact. energy: -0.245 local terms energy: -69.422475 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -21.541 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: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -263.967627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.967627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.967627 (E_RNA) where: Base-Base interactions energy: -192.227 where: short stacking energy: -76.782 Base-Backbone interact. energy: -0.000 local terms energy: -72.323868 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -260.931229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.931229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.931229 (E_RNA) where: Base-Base interactions energy: -196.075 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.001 local terms energy: -65.853592 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -259.161908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.161908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.161908 (E_RNA) where: Base-Base interactions energy: -196.103 where: short stacking energy: -79.400 Base-Backbone interact. energy: -0.003 local terms energy: -64.926826 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -248.560813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.560813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.560813 (E_RNA) where: Base-Base interactions energy: -186.804 where: short stacking energy: -69.525 Base-Backbone interact. energy: -0.013 local terms energy: -61.847633 where: bonds (distance) C4'-P energy: -7.837 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -7.228 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: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -172.954837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.954837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.954837 (E_RNA) where: Base-Base interactions energy: -112.977 where: short stacking energy: -48.865 Base-Backbone interact. energy: 0.551 local terms energy: -61.552259 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -279.984419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.984419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.984419 (E_RNA) where: Base-Base interactions energy: -202.752 where: short stacking energy: -82.739 Base-Backbone interact. energy: -0.001 local terms energy: -77.326070 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -12.980 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: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -273.887204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.887204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.887204 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -79.401 Base-Backbone interact. energy: -0.001 local terms energy: -72.350281 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -10.581 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -271.843790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.843790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.843790 (E_RNA) where: Base-Base interactions energy: -197.051 where: short stacking energy: -78.933 Base-Backbone interact. energy: -0.596 local terms energy: -74.196953 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -271.894318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.894318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.894318 (E_RNA) where: Base-Base interactions energy: -204.712 where: short stacking energy: -83.565 Base-Backbone interact. energy: -0.005 local terms energy: -67.233886 where: bonds (distance) C4'-P energy: -6.946 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -268.151997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.151997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.151997 (E_RNA) where: Base-Base interactions energy: -194.527 where: short stacking energy: -81.911 Base-Backbone interact. energy: -0.001 local terms energy: -73.624145 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -8.843 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -266.565537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.565537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.565537 (E_RNA) where: Base-Base interactions energy: -197.191 where: short stacking energy: -76.908 Base-Backbone interact. energy: -0.238 local terms energy: -69.733699 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -257.972508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.972508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.972508 (E_RNA) where: Base-Base interactions energy: -186.984 where: short stacking energy: -73.467 Base-Backbone interact. energy: -0.165 local terms energy: -75.187161 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -259.609605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.609605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.609605 (E_RNA) where: Base-Base interactions energy: -189.531 where: short stacking energy: -75.830 Base-Backbone interact. energy: -0.607 local terms energy: -69.502959 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -248.132273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.132273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.132273 (E_RNA) where: Base-Base interactions energy: -180.360 where: short stacking energy: -63.446 Base-Backbone interact. energy: -0.097 local terms energy: -67.675382 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -7.937 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -163.612045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.612045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.612045 (E_RNA) where: Base-Base interactions energy: -107.031 where: short stacking energy: -44.111 Base-Backbone interact. energy: -0.176 local terms energy: -56.404969 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -9.575 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: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -285.105114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.105114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.105114 (E_RNA) where: Base-Base interactions energy: -206.652 where: short stacking energy: -84.547 Base-Backbone interact. energy: -0.123 local terms energy: -78.330498 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -282.165603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.165603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.165603 (E_RNA) where: Base-Base interactions energy: -200.879 where: short stacking energy: -83.741 Base-Backbone interact. energy: -0.217 local terms energy: -81.070129 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -21.071 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -276.613953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.613953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.613953 (E_RNA) where: Base-Base interactions energy: -199.182 where: short stacking energy: -80.982 Base-Backbone interact. energy: -0.212 local terms energy: -77.219798 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -267.588095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.588095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.588095 (E_RNA) where: Base-Base interactions energy: -196.359 where: short stacking energy: -78.067 Base-Backbone interact. energy: -0.001 local terms energy: -72.715527 where: bonds (distance) C4'-P energy: -9.770 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -11.275 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: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -273.167310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.167310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.167310 (E_RNA) where: Base-Base interactions energy: -196.367 where: short stacking energy: -80.811 Base-Backbone interact. energy: -0.000 local terms energy: -77.692201 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -266.867285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.867285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.867285 (E_RNA) where: Base-Base interactions energy: -194.608 where: short stacking energy: -81.157 Base-Backbone interact. energy: -0.000 local terms energy: -72.258395 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -265.702129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.702129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.702129 (E_RNA) where: Base-Base interactions energy: -194.028 where: short stacking energy: -79.646 Base-Backbone interact. energy: -0.000 local terms energy: -72.491238 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -269.734230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.734230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.734230 (E_RNA) where: Base-Base interactions energy: -195.642 where: short stacking energy: -80.484 Base-Backbone interact. energy: -0.000 local terms energy: -74.092297 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -254.818805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.818805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.818805 (E_RNA) where: Base-Base interactions energy: -184.775 where: short stacking energy: -75.567 Base-Backbone interact. energy: -0.000 local terms energy: -70.043651 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -161.915306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.915306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.915306 (E_RNA) where: Base-Base interactions energy: -105.398 where: short stacking energy: -39.735 Base-Backbone interact. energy: -0.417 local terms energy: -60.160722 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -278.481281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.481281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.481281 (E_RNA) where: Base-Base interactions energy: -203.087 where: short stacking energy: -82.268 Base-Backbone interact. energy: -0.001 local terms energy: -75.393466 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -279.718903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.718903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.718903 (E_RNA) where: Base-Base interactions energy: -199.628 where: short stacking energy: -82.275 Base-Backbone interact. energy: -0.000 local terms energy: -80.090283 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -21.271 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: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -275.394543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.394543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.394543 (E_RNA) where: Base-Base interactions energy: -197.816 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.001 local terms energy: -78.601774 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -275.032442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.032442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.032442 (E_RNA) where: Base-Base interactions energy: -192.946 where: short stacking energy: -77.135 Base-Backbone interact. energy: -0.010 local terms energy: -82.075744 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -273.317877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.317877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.317877 (E_RNA) where: Base-Base interactions energy: -196.394 where: short stacking energy: -80.126 Base-Backbone interact. energy: -0.574 local terms energy: -80.145968 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -12.761 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: 3.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -265.350883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.350883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.350883 (E_RNA) where: Base-Base interactions energy: -195.934 where: short stacking energy: -79.985 Base-Backbone interact. energy: -0.001 local terms energy: -69.428698 where: bonds (distance) C4'-P energy: -7.977 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -259.549219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.549219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.549219 (E_RNA) where: Base-Base interactions energy: -187.699 where: short stacking energy: -75.660 Base-Backbone interact. energy: -0.000 local terms energy: -73.730159 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -263.378226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.378226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.378226 (E_RNA) where: Base-Base interactions energy: -189.699 where: short stacking energy: -78.344 Base-Backbone interact. energy: -0.000 local terms energy: -73.946999 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -252.420145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.420145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.420145 (E_RNA) where: Base-Base interactions energy: -187.416 where: short stacking energy: -76.743 Base-Backbone interact. energy: -0.000 local terms energy: -68.633615 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -158.179027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.179027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.179027 (E_RNA) where: Base-Base interactions energy: -104.459 where: short stacking energy: -47.140 Base-Backbone interact. energy: -0.087 local terms energy: -53.780564 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -281.430908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.430908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.430908 (E_RNA) where: Base-Base interactions energy: -201.887 where: short stacking energy: -83.917 Base-Backbone interact. energy: -0.002 local terms energy: -80.639705 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -280.900575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.900575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.900575 (E_RNA) where: Base-Base interactions energy: -201.331 where: short stacking energy: -82.620 Base-Backbone interact. energy: -0.148 local terms energy: -79.420837 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -12.843 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: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -277.332681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.332681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.332681 (E_RNA) where: Base-Base interactions energy: -199.395 where: short stacking energy: -80.921 Base-Backbone interact. energy: -0.000 local terms energy: -78.291257 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -272.510452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.510452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.510452 (E_RNA) where: Base-Base interactions energy: -203.702 where: short stacking energy: -82.788 Base-Backbone interact. energy: -0.124 local terms energy: -68.684423 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -11.259 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -269.763354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.763354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.763354 (E_RNA) where: Base-Base interactions energy: -192.599 where: short stacking energy: -79.446 Base-Backbone interact. energy: -0.000 local terms energy: -78.396056 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -274.551775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.551775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.551775 (E_RNA) where: Base-Base interactions energy: -199.432 where: short stacking energy: -80.917 Base-Backbone interact. energy: -0.000 local terms energy: -75.758693 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -265.028063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.028063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.028063 (E_RNA) where: Base-Base interactions energy: -187.751 where: short stacking energy: -77.989 Base-Backbone interact. energy: -0.001 local terms energy: -77.276599 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -261.972438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.972438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.972438 (E_RNA) where: Base-Base interactions energy: -191.917 where: short stacking energy: -76.565 Base-Backbone interact. energy: -0.001 local terms energy: -71.317354 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -266.613904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.613904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.613904 (E_RNA) where: Base-Base interactions energy: -190.915 where: short stacking energy: -76.534 Base-Backbone interact. energy: -0.001 local terms energy: -75.697840 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -23.361 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: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -146.509572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.509572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.509572 (E_RNA) where: Base-Base interactions energy: -99.353 where: short stacking energy: -47.478 Base-Backbone interact. energy: 2.857 local terms energy: -50.013448 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -10.564 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -9.832 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: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -282.790876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.790876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.790876 (E_RNA) where: Base-Base interactions energy: -205.154 where: short stacking energy: -83.147 Base-Backbone interact. energy: -0.000 local terms energy: -77.636227 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -282.210828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.210828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.210828 (E_RNA) where: Base-Base interactions energy: -202.574 where: short stacking energy: -85.168 Base-Backbone interact. energy: -0.001 local terms energy: -79.636265 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -273.761977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.761977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.761977 (E_RNA) where: Base-Base interactions energy: -195.406 where: short stacking energy: -79.148 Base-Backbone interact. energy: -0.000 local terms energy: -78.355917 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -21.609 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: 383 Temperature: 1.050000 Total energy: -269.218978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.218978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.218978 (E_RNA) where: Base-Base interactions energy: -192.627 where: short stacking energy: -85.068 Base-Backbone interact. energy: -0.279 local terms energy: -77.390669 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -269.074840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.074840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.074840 (E_RNA) where: Base-Base interactions energy: -191.835 where: short stacking energy: -76.871 Base-Backbone interact. energy: -0.042 local terms energy: -77.198154 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -268.400496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.400496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.400496 (E_RNA) where: Base-Base interactions energy: -199.169 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.001 local terms energy: -69.230200 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -9.690 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -269.132999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.132999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.132999 (E_RNA) where: Base-Base interactions energy: -191.595 where: short stacking energy: -80.006 Base-Backbone interact. energy: -0.164 local terms energy: -79.380389 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -264.048885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.048885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.048885 (E_RNA) where: Base-Base interactions energy: -186.460 where: short stacking energy: -74.294 Base-Backbone interact. energy: -0.008 local terms energy: -77.594982 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -254.618953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.618953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.618953 (E_RNA) where: Base-Base interactions energy: -182.468 where: short stacking energy: -75.295 Base-Backbone interact. energy: -0.290 local terms energy: -71.860668 where: bonds (distance) C4'-P energy: -9.687 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -147.214469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.214469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.214469 (E_RNA) where: Base-Base interactions energy: -100.467 where: short stacking energy: -42.510 Base-Backbone interact. energy: -1.287 local terms energy: -45.460486 where: bonds (distance) C4'-P energy: -7.905 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -11.603 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -286.326717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.326717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.326717 (E_RNA) where: Base-Base interactions energy: -205.338 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.000 local terms energy: -80.988869 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -13.623 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -280.948621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.948621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.948621 (E_RNA) where: Base-Base interactions energy: -203.784 where: short stacking energy: -81.559 Base-Backbone interact. energy: -0.002 local terms energy: -78.586556 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -275.270437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.270437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.270437 (E_RNA) where: Base-Base interactions energy: -200.019 where: short stacking energy: -83.514 Base-Backbone interact. energy: -0.151 local terms energy: -75.100633 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -273.945789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.945789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.945789 (E_RNA) where: Base-Base interactions energy: -198.866 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.001 local terms energy: -75.078567 where: bonds (distance) C4'-P energy: -9.824 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -273.267868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.267868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.267868 (E_RNA) where: Base-Base interactions energy: -198.356 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.001 local terms energy: -76.435861 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -265.552983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.552983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.552983 (E_RNA) where: Base-Base interactions energy: -192.202 where: short stacking energy: -79.048 Base-Backbone interact. energy: -0.000 local terms energy: -73.351040 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -20.632 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: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -264.500484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.500484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.500484 (E_RNA) where: Base-Base interactions energy: -188.455 where: short stacking energy: -81.579 Base-Backbone interact. energy: -0.122 local terms energy: -76.163651 where: bonds (distance) C4'-P energy: -9.935 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -263.703309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.703309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.703309 (E_RNA) where: Base-Base interactions energy: -194.705 where: short stacking energy: -82.064 Base-Backbone interact. energy: -0.000 local terms energy: -68.998124 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -10.210 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -251.961209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.961209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.961209 (E_RNA) where: Base-Base interactions energy: -190.950 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.000 local terms energy: -61.157423 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -10.919 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -168.563510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.563510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.563510 (E_RNA) where: Base-Base interactions energy: -122.191 where: short stacking energy: -50.137 Base-Backbone interact. energy: -0.253 local terms energy: -47.259480 where: bonds (distance) C4'-P energy: -10.309 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -10.626 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: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -283.556175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.556175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.556175 (E_RNA) where: Base-Base interactions energy: -196.383 where: short stacking energy: -79.648 Base-Backbone interact. energy: -0.124 local terms energy: -87.049163 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -13.388 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -281.145776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.145776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.145776 (E_RNA) where: Base-Base interactions energy: -201.222 where: short stacking energy: -79.617 Base-Backbone interact. energy: -0.000 local terms energy: -79.923785 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -277.219116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.219116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.219116 (E_RNA) where: Base-Base interactions energy: -201.404 where: short stacking energy: -82.608 Base-Backbone interact. energy: -0.001 local terms energy: -76.446482 where: bonds (distance) C4'-P energy: -9.935 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -11.383 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: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -272.158365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.158365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.158365 (E_RNA) where: Base-Base interactions energy: -195.639 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.023 local terms energy: -76.496711 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -271.506670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.506670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.506670 (E_RNA) where: Base-Base interactions energy: -198.163 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.000 local terms energy: -73.726071 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -268.683072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.683072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.683072 (E_RNA) where: Base-Base interactions energy: -199.313 where: short stacking energy: -79.798 Base-Backbone interact. energy: -0.001 local terms energy: -69.369405 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -264.742272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.742272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.742272 (E_RNA) where: Base-Base interactions energy: -196.948 where: short stacking energy: -78.296 Base-Backbone interact. energy: -0.041 local terms energy: -67.752433 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -19.766 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: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -261.283621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.283621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.283621 (E_RNA) where: Base-Base interactions energy: -194.886 where: short stacking energy: -76.361 Base-Backbone interact. energy: -0.003 local terms energy: -66.594688 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -10.984 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -256.224348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.224348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.224348 (E_RNA) where: Base-Base interactions energy: -189.460 where: short stacking energy: -81.385 Base-Backbone interact. energy: -0.631 local terms energy: -67.038397 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -10.405 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: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -156.514742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.514742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.514742 (E_RNA) where: Base-Base interactions energy: -112.572 where: short stacking energy: -44.724 Base-Backbone interact. energy: 0.545 local terms energy: -45.727206 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -9.679 flat angles P-C4'-P energy: -2.426 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: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -279.247231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.247231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.247231 (E_RNA) where: Base-Base interactions energy: -200.856 where: short stacking energy: -79.781 Base-Backbone interact. energy: -0.239 local terms energy: -78.152420 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -276.799650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.799650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.799650 (E_RNA) where: Base-Base interactions energy: -199.025 where: short stacking energy: -84.446 Base-Backbone interact. energy: -0.002 local terms energy: -77.772397 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -267.072001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.072001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.072001 (E_RNA) where: Base-Base interactions energy: -195.675 where: short stacking energy: -75.952 Base-Backbone interact. energy: -0.002 local terms energy: -73.220870 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -271.247344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.247344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.247344 (E_RNA) where: Base-Base interactions energy: -196.412 where: short stacking energy: -81.025 Base-Backbone interact. energy: -0.000 local terms energy: -74.835300 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -261.550127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.550127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.550127 (E_RNA) where: Base-Base interactions energy: -191.280 where: short stacking energy: -74.570 Base-Backbone interact. energy: -0.001 local terms energy: -71.739769 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -13.805 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: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -267.089041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.089041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.089041 (E_RNA) where: Base-Base interactions energy: -195.262 where: short stacking energy: -77.720 Base-Backbone interact. energy: -0.002 local terms energy: -71.825651 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -11.094 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -21.234 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: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -268.477888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.477888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.477888 (E_RNA) where: Base-Base interactions energy: -194.280 where: short stacking energy: -80.596 Base-Backbone interact. energy: -0.000 local terms energy: -74.197769 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -257.306174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.306174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.306174 (E_RNA) where: Base-Base interactions energy: -183.975 where: short stacking energy: -73.986 Base-Backbone interact. energy: -0.001 local terms energy: -73.330030 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -21.520 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: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -255.573155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.573155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.573155 (E_RNA) where: Base-Base interactions energy: -183.024 where: short stacking energy: -76.982 Base-Backbone interact. energy: -0.000 local terms energy: -74.560978 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -147.952429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.952429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.952429 (E_RNA) where: Base-Base interactions energy: -97.561 where: short stacking energy: -41.972 Base-Backbone interact. energy: -0.378 local terms energy: -50.013206 where: bonds (distance) C4'-P energy: -6.569 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -279.626361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.626361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.626361 (E_RNA) where: Base-Base interactions energy: -204.023 where: short stacking energy: -84.215 Base-Backbone interact. energy: -0.587 local terms energy: -75.276347 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -276.060093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.060093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.060093 (E_RNA) where: Base-Base interactions energy: -202.701 where: short stacking energy: -83.601 Base-Backbone interact. energy: -0.041 local terms energy: -73.318024 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -278.692046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.692046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.692046 (E_RNA) where: Base-Base interactions energy: -203.230 where: short stacking energy: -84.817 Base-Backbone interact. energy: -0.000 local terms energy: -77.102264 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -261.239850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.239850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.239850 (E_RNA) where: Base-Base interactions energy: -190.968 where: short stacking energy: -77.913 Base-Backbone interact. energy: -0.084 local terms energy: -71.139390 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -269.897146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.897146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.897146 (E_RNA) where: Base-Base interactions energy: -198.130 where: short stacking energy: -80.275 Base-Backbone interact. energy: -0.162 local terms energy: -71.811059 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -268.520388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.520388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.520388 (E_RNA) where: Base-Base interactions energy: -198.188 where: short stacking energy: -82.907 Base-Backbone interact. energy: -0.000 local terms energy: -70.331755 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -21.576 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: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -264.342431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.342431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.342431 (E_RNA) where: Base-Base interactions energy: -195.284 where: short stacking energy: -77.200 Base-Backbone interact. energy: -0.000 local terms energy: -69.058444 where: bonds (distance) C4'-P energy: -5.956 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -263.592895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.592895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.592895 (E_RNA) where: Base-Base interactions energy: -191.818 where: short stacking energy: -82.283 Base-Backbone interact. energy: -0.006 local terms energy: -71.769410 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -20.875 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -255.360456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.360456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.360456 (E_RNA) where: Base-Base interactions energy: -180.431 where: short stacking energy: -70.578 Base-Backbone interact. energy: -0.884 local terms energy: -74.439121 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -134.300396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.300396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.300396 (E_RNA) where: Base-Base interactions energy: -90.708 where: short stacking energy: -39.205 Base-Backbone interact. energy: -0.444 local terms energy: -45.283913 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -3.953 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -282.535216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.535216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.535216 (E_RNA) where: Base-Base interactions energy: -200.389 where: short stacking energy: -82.578 Base-Backbone interact. energy: -0.412 local terms energy: -81.996291 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -277.205017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.205017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.205017 (E_RNA) where: Base-Base interactions energy: -197.472 where: short stacking energy: -78.305 Base-Backbone interact. energy: -0.000 local terms energy: -81.201717 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -272.806443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.806443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.806443 (E_RNA) where: Base-Base interactions energy: -199.369 where: short stacking energy: -82.614 Base-Backbone interact. energy: -0.001 local terms energy: -74.296841 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -272.216201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.216201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.216201 (E_RNA) where: Base-Base interactions energy: -197.359 where: short stacking energy: -80.242 Base-Backbone interact. energy: -0.002 local terms energy: -74.854755 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -9.678 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -270.329696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.329696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.329696 (E_RNA) where: Base-Base interactions energy: -195.346 where: short stacking energy: -79.062 Base-Backbone interact. energy: -0.157 local terms energy: -74.826990 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -271.886222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.886222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.886222 (E_RNA) where: Base-Base interactions energy: -199.222 where: short stacking energy: -84.566 Base-Backbone interact. energy: -0.011 local terms energy: -72.653313 where: bonds (distance) C4'-P energy: -10.469 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -21.096 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -263.950890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.950890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.950890 (E_RNA) where: Base-Base interactions energy: -195.235 where: short stacking energy: -81.423 Base-Backbone interact. energy: -0.000 local terms energy: -68.715112 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -9.262 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -265.837924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.837924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.837924 (E_RNA) where: Base-Base interactions energy: -188.696 where: short stacking energy: -78.604 Base-Backbone interact. energy: -0.008 local terms energy: -77.133601 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -252.857913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.857913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.857913 (E_RNA) where: Base-Base interactions energy: -177.887 where: short stacking energy: -74.574 Base-Backbone interact. energy: -0.383 local terms energy: -76.118264 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -163.524896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.524896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.524896 (E_RNA) where: Base-Base interactions energy: -109.828 where: short stacking energy: -40.285 Base-Backbone interact. energy: -0.279 local terms energy: -53.418255 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -4.679 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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -286.712914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.712914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.712914 (E_RNA) where: Base-Base interactions energy: -203.142 where: short stacking energy: -82.329 Base-Backbone interact. energy: -0.587 local terms energy: -82.983417 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -278.165497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.165497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.165497 (E_RNA) where: Base-Base interactions energy: -201.248 where: short stacking energy: -83.917 Base-Backbone interact. energy: -0.000 local terms energy: -76.917236 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -11.203 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -267.018334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.018334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.018334 (E_RNA) where: Base-Base interactions energy: -194.461 where: short stacking energy: -80.303 Base-Backbone interact. energy: -0.004 local terms energy: -72.553688 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -276.182963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.182963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.182963 (E_RNA) where: Base-Base interactions energy: -199.140 where: short stacking energy: -78.505 Base-Backbone interact. energy: -0.000 local terms energy: -77.042581 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -274.858505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.858505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.858505 (E_RNA) where: Base-Base interactions energy: -199.889 where: short stacking energy: -80.104 Base-Backbone interact. energy: -0.281 local terms energy: -74.687999 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -267.613959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.613959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.613959 (E_RNA) where: Base-Base interactions energy: -194.732 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.002 local terms energy: -72.971466 where: bonds (distance) C4'-P energy: -7.465 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -256.214784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.214784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.214784 (E_RNA) where: Base-Base interactions energy: -186.403 where: short stacking energy: -76.302 Base-Backbone interact. energy: -0.000 local terms energy: -69.811701 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -254.321992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.321992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.321992 (E_RNA) where: Base-Base interactions energy: -187.730 where: short stacking energy: -75.823 Base-Backbone interact. energy: -0.000 local terms energy: -67.038553 where: bonds (distance) C4'-P energy: -4.927 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -12.264 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: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -248.516662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.516662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.516662 (E_RNA) where: Base-Base interactions energy: -182.627 where: short stacking energy: -77.087 Base-Backbone interact. energy: -0.001 local terms energy: -69.236729 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -164.277826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.277826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.277826 (E_RNA) where: Base-Base interactions energy: -106.131 where: short stacking energy: -52.718 Base-Backbone interact. energy: 0.289 local terms energy: -58.435071 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -282.796061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.796061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.796061 (E_RNA) where: Base-Base interactions energy: -206.660 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.041 local terms energy: -76.524826 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -275.646217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.646217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.646217 (E_RNA) where: Base-Base interactions energy: -200.184 where: short stacking energy: -76.472 Base-Backbone interact. energy: -0.238 local terms energy: -75.224011 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -278.441825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.441825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.441825 (E_RNA) where: Base-Base interactions energy: -199.826 where: short stacking energy: -81.356 Base-Backbone interact. energy: -0.002 local terms energy: -78.648010 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -272.055340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.055340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.055340 (E_RNA) where: Base-Base interactions energy: -205.627 where: short stacking energy: -83.649 Base-Backbone interact. energy: -0.000 local terms energy: -66.427928 where: bonds (distance) C4'-P energy: -7.409 bonds (distance) P-C4' energy: -9.315 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -276.678531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.678531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.678531 (E_RNA) where: Base-Base interactions energy: -196.822 where: short stacking energy: -82.137 Base-Backbone interact. energy: -0.282 local terms energy: -79.573776 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -270.353915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.353915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.353915 (E_RNA) where: Base-Base interactions energy: -195.611 where: short stacking energy: -80.421 Base-Backbone interact. energy: -0.590 local terms energy: -74.153029 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -10.610 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -23.355 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -258.098990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.098990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.098990 (E_RNA) where: Base-Base interactions energy: -186.198 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.131 local terms energy: -73.054229 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -257.939899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.939899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.939899 (E_RNA) where: Base-Base interactions energy: -189.847 where: short stacking energy: -74.671 Base-Backbone interact. energy: -0.000 local terms energy: -68.680409 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -253.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.526101 (E_RNA) where: Base-Base interactions energy: -191.113 where: short stacking energy: -79.843 Base-Backbone interact. energy: -0.005 local terms energy: -65.351033 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -6.453 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -191.274580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.274580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.274580 (E_RNA) where: Base-Base interactions energy: -154.042 where: short stacking energy: -59.074 Base-Backbone interact. energy: 0.124 local terms energy: -37.357172 where: bonds (distance) C4'-P energy: -4.393 bonds (distance) P-C4' energy: -8.690 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -2.341 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -281.047439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.047439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.047439 (E_RNA) where: Base-Base interactions energy: -199.995 where: short stacking energy: -82.609 Base-Backbone interact. energy: -0.001 local terms energy: -81.051304 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -13.605 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: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -277.101406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.101406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.101406 (E_RNA) where: Base-Base interactions energy: -202.530 where: short stacking energy: -83.852 Base-Backbone interact. energy: -0.280 local terms energy: -74.291831 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -275.136909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.136909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.136909 (E_RNA) where: Base-Base interactions energy: -199.778 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.000 local terms energy: -75.358558 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -271.660823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.660823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.660823 (E_RNA) where: Base-Base interactions energy: -198.308 where: short stacking energy: -77.747 Base-Backbone interact. energy: -0.156 local terms energy: -73.196556 where: bonds (distance) C4'-P energy: -9.886 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -269.393308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.393308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.393308 (E_RNA) where: Base-Base interactions energy: -201.596 where: short stacking energy: -83.708 Base-Backbone interact. energy: -0.238 local terms energy: -67.559279 where: bonds (distance) C4'-P energy: -9.004 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -8.645 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: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -262.075385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.075385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.075385 (E_RNA) where: Base-Base interactions energy: -189.264 where: short stacking energy: -73.986 Base-Backbone interact. energy: -0.000 local terms energy: -73.531599 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -262.988841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.988841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.988841 (E_RNA) where: Base-Base interactions energy: -187.818 where: short stacking energy: -77.764 Base-Backbone interact. energy: -0.044 local terms energy: -75.126818 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -23.141 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -261.231600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.231600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.231600 (E_RNA) where: Base-Base interactions energy: -186.481 where: short stacking energy: -73.132 Base-Backbone interact. energy: -0.002 local terms energy: -74.748503 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -20.975 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: 391 Temperature: 1.300000 Total energy: -253.379935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.379935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.379935 (E_RNA) where: Base-Base interactions energy: -181.539 where: short stacking energy: -69.397 Base-Backbone interact. energy: -0.022 local terms energy: -71.818715 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -213.118377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.118377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.118377 (E_RNA) where: Base-Base interactions energy: -159.706 where: short stacking energy: -59.626 Base-Backbone interact. energy: -0.285 local terms energy: -53.738438 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -10.321 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -282.131116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.131116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.131116 (E_RNA) where: Base-Base interactions energy: -200.429 where: short stacking energy: -82.502 Base-Backbone interact. energy: -0.001 local terms energy: -81.922219 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -279.950572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.950572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.950572 (E_RNA) where: Base-Base interactions energy: -197.898 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.001 local terms energy: -82.051990 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -277.311044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.311044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.311044 (E_RNA) where: Base-Base interactions energy: -196.851 where: short stacking energy: -77.396 Base-Backbone interact. energy: -0.156 local terms energy: -80.415418 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -279.297126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.297126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.297126 (E_RNA) where: Base-Base interactions energy: -202.938 where: short stacking energy: -80.809 Base-Backbone interact. energy: -0.001 local terms energy: -77.457076 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -279.481649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.481649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.481649 (E_RNA) where: Base-Base interactions energy: -198.643 where: short stacking energy: -79.364 Base-Backbone interact. energy: -0.726 local terms energy: -80.112954 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -268.758690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.758690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.758690 (E_RNA) where: Base-Base interactions energy: -197.107 where: short stacking energy: -79.815 Base-Backbone interact. energy: -0.001 local terms energy: -71.650512 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -10.747 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -263.884124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.884124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.884124 (E_RNA) where: Base-Base interactions energy: -187.569 where: short stacking energy: -74.742 Base-Backbone interact. energy: -0.279 local terms energy: -76.035658 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -271.530487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.530487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.530487 (E_RNA) where: Base-Base interactions energy: -195.393 where: short stacking energy: -79.147 Base-Backbone interact. energy: -0.000 local terms energy: -76.136745 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -250.598284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.598284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.598284 (E_RNA) where: Base-Base interactions energy: -183.350 where: short stacking energy: -75.686 Base-Backbone interact. energy: -0.316 local terms energy: -66.997055 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -169.622129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.622129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.622129 (E_RNA) where: Base-Base interactions energy: -115.462 where: short stacking energy: -41.426 Base-Backbone interact. energy: -0.139 local terms energy: -54.020871 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -291.565712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.565712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.565712 (E_RNA) where: Base-Base interactions energy: -203.560 where: short stacking energy: -81.878 Base-Backbone interact. energy: -0.000 local terms energy: -88.710621 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -13.605 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: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -282.096226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.096226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.096226 (E_RNA) where: Base-Base interactions energy: -201.320 where: short stacking energy: -81.603 Base-Backbone interact. energy: -0.001 local terms energy: -80.776129 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -275.594004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.594004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.594004 (E_RNA) where: Base-Base interactions energy: -196.826 where: short stacking energy: -77.667 Base-Backbone interact. energy: -0.305 local terms energy: -78.463351 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -20.657 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: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -275.544585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.544585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.544585 (E_RNA) where: Base-Base interactions energy: -196.668 where: short stacking energy: -78.479 Base-Backbone interact. energy: -0.041 local terms energy: -78.835892 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -11.293 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: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -266.589788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.589788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.589788 (E_RNA) where: Base-Base interactions energy: -196.114 where: short stacking energy: -78.133 Base-Backbone interact. energy: -0.000 local terms energy: -70.475842 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -268.215372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.215372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.215372 (E_RNA) where: Base-Base interactions energy: -198.057 where: short stacking energy: -82.067 Base-Backbone interact. energy: -0.290 local terms energy: -69.868779 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -21.543 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: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -258.637414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.637414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.637414 (E_RNA) where: Base-Base interactions energy: -189.955 where: short stacking energy: -81.070 Base-Backbone interact. energy: -0.000 local terms energy: -69.498782 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -253.979694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.979694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.979694 (E_RNA) where: Base-Base interactions energy: -189.660 where: short stacking energy: -63.929 Base-Backbone interact. energy: -0.049 local terms energy: -64.271004 where: bonds (distance) C4'-P energy: -9.418 bonds (distance) P-C4' energy: -11.432 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -258.643668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.643668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.643668 (E_RNA) where: Base-Base interactions energy: -184.594 where: short stacking energy: -76.374 Base-Backbone interact. energy: -0.000 local terms energy: -74.049414 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -140.202265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.202265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.202265 (E_RNA) where: Base-Base interactions energy: -86.441 where: short stacking energy: -46.049 Base-Backbone interact. energy: -0.202 local terms energy: -58.387822 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -3.290 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -281.647343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.647343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.647343 (E_RNA) where: Base-Base interactions energy: -198.932 where: short stacking energy: -79.380 Base-Backbone interact. energy: -0.786 local terms energy: -81.930106 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -277.959738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.959738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.959738 (E_RNA) where: Base-Base interactions energy: -199.585 where: short stacking energy: -81.528 Base-Backbone interact. energy: -0.000 local terms energy: -79.455082 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -267.849738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.849738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.849738 (E_RNA) where: Base-Base interactions energy: -193.374 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.000 local terms energy: -74.475799 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -274.865941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.865941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.865941 (E_RNA) where: Base-Base interactions energy: -202.454 where: short stacking energy: -80.531 Base-Backbone interact. energy: -0.122 local terms energy: -72.290084 where: bonds (distance) C4'-P energy: -9.346 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -22.236 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: 394 Temperature: 1.100000 Total energy: -270.347397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.347397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.347397 (E_RNA) where: Base-Base interactions energy: -196.400 where: short stacking energy: -82.267 Base-Backbone interact. energy: -0.279 local terms energy: -74.427033 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -265.497525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.497525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.497525 (E_RNA) where: Base-Base interactions energy: -198.651 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.001 local terms energy: -66.845339 where: bonds (distance) C4'-P energy: -7.194 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -260.318361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.318361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.318361 (E_RNA) where: Base-Base interactions energy: -182.369 where: short stacking energy: -72.696 Base-Backbone interact. energy: -0.009 local terms energy: -78.048268 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -257.688101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.688101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.688101 (E_RNA) where: Base-Base interactions energy: -188.576 where: short stacking energy: -76.658 Base-Backbone interact. energy: -0.001 local terms energy: -69.111753 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -253.744322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.744322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.744322 (E_RNA) where: Base-Base interactions energy: -187.895 where: short stacking energy: -78.167 Base-Backbone interact. energy: -0.002 local terms energy: -67.851403 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -9.989 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -113.328612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.328612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.328612 (E_RNA) where: Base-Base interactions energy: -69.430 where: short stacking energy: -28.921 Base-Backbone interact. energy: -0.760 local terms energy: -44.356106 where: bonds (distance) C4'-P energy: -7.699 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -1.794 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -284.107967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.107967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.107967 (E_RNA) where: Base-Base interactions energy: -201.332 where: short stacking energy: -82.601 Base-Backbone interact. energy: -0.004 local terms energy: -82.772680 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -278.163859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.163859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.163859 (E_RNA) where: Base-Base interactions energy: -201.520 where: short stacking energy: -78.218 Base-Backbone interact. energy: -0.575 local terms energy: -76.069131 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -274.590462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.590462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.590462 (E_RNA) where: Base-Base interactions energy: -199.706 where: short stacking energy: -80.080 Base-Backbone interact. energy: -0.000 local terms energy: -75.071965 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -271.673285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.673285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.673285 (E_RNA) where: Base-Base interactions energy: -196.961 where: short stacking energy: -81.367 Base-Backbone interact. energy: -0.156 local terms energy: -74.557021 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -21.634 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -274.076407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.076407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.076407 (E_RNA) where: Base-Base interactions energy: -199.142 where: short stacking energy: -82.832 Base-Backbone interact. energy: -0.041 local terms energy: -74.893927 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -21.903 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: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -260.831305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.831305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.831305 (E_RNA) where: Base-Base interactions energy: -188.770 where: short stacking energy: -72.925 Base-Backbone interact. energy: -0.216 local terms energy: -71.845380 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -264.442468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.442468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.442468 (E_RNA) where: Base-Base interactions energy: -186.687 where: short stacking energy: -77.877 Base-Backbone interact. energy: -0.003 local terms energy: -77.752668 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -20.943 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: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -266.696237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.696237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.696237 (E_RNA) where: Base-Base interactions energy: -194.621 where: short stacking energy: -77.490 Base-Backbone interact. energy: -0.006 local terms energy: -72.068876 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -256.439906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.439906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.439906 (E_RNA) where: Base-Base interactions energy: -188.880 where: short stacking energy: -76.272 Base-Backbone interact. energy: -0.000 local terms energy: -67.559443 where: bonds (distance) C4'-P energy: -9.137 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -134.806944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.806944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.806944 (E_RNA) where: Base-Base interactions energy: -86.321 where: short stacking energy: -33.514 Base-Backbone interact. energy: -0.326 local terms energy: -48.159856 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -5.863 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -3.936 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -276.779963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.779963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.779963 (E_RNA) where: Base-Base interactions energy: -196.176 where: short stacking energy: -81.354 Base-Backbone interact. energy: -0.001 local terms energy: -80.603301 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -23.419 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: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -281.137281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.137281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.137281 (E_RNA) where: Base-Base interactions energy: -200.837 where: short stacking energy: -80.928 Base-Backbone interact. energy: -0.280 local terms energy: -80.020699 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -280.805823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.805823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.805823 (E_RNA) where: Base-Base interactions energy: -197.685 where: short stacking energy: -82.017 Base-Backbone interact. energy: -0.000 local terms energy: -83.120983 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -276.084137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.084137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.084137 (E_RNA) where: Base-Base interactions energy: -200.876 where: short stacking energy: -82.738 Base-Backbone interact. energy: -0.211 local terms energy: -75.139170 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -280.490644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.490644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.490644 (E_RNA) where: Base-Base interactions energy: -200.282 where: short stacking energy: -82.885 Base-Backbone interact. energy: -0.000 local terms energy: -80.208505 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -11.460 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -267.044658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.044658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.044658 (E_RNA) where: Base-Base interactions energy: -191.050 where: short stacking energy: -76.711 Base-Backbone interact. energy: -0.001 local terms energy: -77.077940 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -256.698992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.698992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.698992 (E_RNA) where: Base-Base interactions energy: -192.419 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.001 local terms energy: -66.792328 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -8.899 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -19.046 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: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -262.739786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.739786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.739786 (E_RNA) where: Base-Base interactions energy: -190.097 where: short stacking energy: -75.832 Base-Backbone interact. energy: -0.002 local terms energy: -72.640962 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -260.383511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.383511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.383511 (E_RNA) where: Base-Base interactions energy: -192.027 where: short stacking energy: -74.839 Base-Backbone interact. energy: -0.001 local terms energy: -68.356289 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -8.049 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -104.414914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.414914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.414914 (E_RNA) where: Base-Base interactions energy: -61.718 where: short stacking energy: -26.916 Base-Backbone interact. energy: 0.058 local terms energy: -43.453131 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: 6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -280.873727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.873727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.873727 (E_RNA) where: Base-Base interactions energy: -198.609 where: short stacking energy: -82.683 Base-Backbone interact. energy: -0.002 local terms energy: -82.792033 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -278.353268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.353268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.353268 (E_RNA) where: Base-Base interactions energy: -199.830 where: short stacking energy: -83.102 Base-Backbone interact. energy: -0.000 local terms energy: -78.523384 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -273.077946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.077946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.077946 (E_RNA) where: Base-Base interactions energy: -195.788 where: short stacking energy: -81.949 Base-Backbone interact. energy: -0.620 local terms energy: -76.934050 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -276.864046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.864046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.864046 (E_RNA) where: Base-Base interactions energy: -201.099 where: short stacking energy: -82.872 Base-Backbone interact. energy: -0.001 local terms energy: -75.764635 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -264.639895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.639895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.639895 (E_RNA) where: Base-Base interactions energy: -193.979 where: short stacking energy: -77.246 Base-Backbone interact. energy: -0.041 local terms energy: -70.657365 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -268.091987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.091987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.091987 (E_RNA) where: Base-Base interactions energy: -193.445 where: short stacking energy: -76.440 Base-Backbone interact. energy: -0.001 local terms energy: -75.837998 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -23.110 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: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -260.618346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.618346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.618346 (E_RNA) where: Base-Base interactions energy: -186.134 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.002 local terms energy: -74.483049 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -8.913 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -266.281336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.281336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.281336 (E_RNA) where: Base-Base interactions energy: -194.197 where: short stacking energy: -79.381 Base-Backbone interact. energy: -0.279 local terms energy: -71.805082 where: bonds (distance) C4'-P energy: -8.024 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -259.785052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.785052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.785052 (E_RNA) where: Base-Base interactions energy: -188.591 where: short stacking energy: -74.992 Base-Backbone interact. energy: -0.001 local terms energy: -72.146253 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -115.228316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.228316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.228316 (E_RNA) where: Base-Base interactions energy: -74.949 where: short stacking energy: -28.080 Base-Backbone interact. energy: 1.564 local terms energy: -48.469261 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -12.719 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: 6.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -279.117440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.117440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.117440 (E_RNA) where: Base-Base interactions energy: -197.571 where: short stacking energy: -80.541 Base-Backbone interact. energy: -0.000 local terms energy: -82.099165 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -284.014897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.014897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.014897 (E_RNA) where: Base-Base interactions energy: -204.279 where: short stacking energy: -79.467 Base-Backbone interact. energy: -0.122 local terms energy: -79.614122 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -22.862 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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -272.661294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.661294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.661294 (E_RNA) where: Base-Base interactions energy: -195.424 where: short stacking energy: -78.108 Base-Backbone interact. energy: -0.009 local terms energy: -77.228055 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -21.808 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -274.925986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.925986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.925986 (E_RNA) where: Base-Base interactions energy: -201.838 where: short stacking energy: -80.779 Base-Backbone interact. energy: -0.003 local terms energy: -73.432450 where: bonds (distance) C4'-P energy: -10.022 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -275.188304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.188304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.188304 (E_RNA) where: Base-Base interactions energy: -198.616 where: short stacking energy: -82.044 Base-Backbone interact. energy: -0.000 local terms energy: -76.572213 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -21.789 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: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -272.340608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.340608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.340608 (E_RNA) where: Base-Base interactions energy: -195.506 where: short stacking energy: -78.800 Base-Backbone interact. energy: -0.180 local terms energy: -76.654321 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -267.064006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.064006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.064006 (E_RNA) where: Base-Base interactions energy: -188.772 where: short stacking energy: -74.127 Base-Backbone interact. energy: -0.001 local terms energy: -78.290456 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -10.488 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: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -262.700025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.700025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.700025 (E_RNA) where: Base-Base interactions energy: -187.657 where: short stacking energy: -75.645 Base-Backbone interact. energy: -0.789 local terms energy: -74.440845 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -253.513623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.513623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.513623 (E_RNA) where: Base-Base interactions energy: -189.073 where: short stacking energy: -74.597 Base-Backbone interact. energy: -0.003 local terms energy: -65.520395 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -172.167190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.167190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.167190 (E_RNA) where: Base-Base interactions energy: -117.902 where: short stacking energy: -54.895 Base-Backbone interact. energy: -0.611 local terms energy: -53.666227 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -283.570022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.570022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.570022 (E_RNA) where: Base-Base interactions energy: -203.005 where: short stacking energy: -84.381 Base-Backbone interact. energy: -0.000 local terms energy: -80.878608 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -276.589097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.589097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.589097 (E_RNA) where: Base-Base interactions energy: -195.421 where: short stacking energy: -77.213 Base-Backbone interact. energy: -0.001 local terms energy: -81.166883 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -276.804855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.804855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.804855 (E_RNA) where: Base-Base interactions energy: -196.079 where: short stacking energy: -79.568 Base-Backbone interact. energy: -0.041 local terms energy: -80.684928 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -272.782987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.782987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.782987 (E_RNA) where: Base-Base interactions energy: -197.404 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.198 local terms energy: -78.088033 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -10.635 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: 2.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -271.817947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.817947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.817947 (E_RNA) where: Base-Base interactions energy: -195.523 where: short stacking energy: -80.737 Base-Backbone interact. energy: -0.000 local terms energy: -78.226555 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -10.130 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: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -267.125014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.125014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.125014 (E_RNA) where: Base-Base interactions energy: -189.821 where: short stacking energy: -78.730 Base-Backbone interact. energy: -0.238 local terms energy: -79.466473 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -257.577590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.577590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.577590 (E_RNA) where: Base-Base interactions energy: -189.835 where: short stacking energy: -76.372 Base-Backbone interact. energy: -0.001 local terms energy: -69.729744 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -264.651152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.651152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.651152 (E_RNA) where: Base-Base interactions energy: -186.542 where: short stacking energy: -74.745 Base-Backbone interact. energy: -0.289 local terms energy: -78.201191 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -252.124945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.124945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.124945 (E_RNA) where: Base-Base interactions energy: -187.491 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.154 local terms energy: -64.479288 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -20.322 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: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -162.727176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.727176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.727176 (E_RNA) where: Base-Base interactions energy: -108.510 where: short stacking energy: -44.470 Base-Backbone interact. energy: -0.208 local terms energy: -54.008967 where: bonds (distance) C4'-P energy: -8.021 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -281.778649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.778649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.778649 (E_RNA) where: Base-Base interactions energy: -199.744 where: short stacking energy: -78.244 Base-Backbone interact. energy: -0.000 local terms energy: -82.033803 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -24.260 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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -280.283142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.283142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.283142 (E_RNA) where: Base-Base interactions energy: -201.659 where: short stacking energy: -81.904 Base-Backbone interact. energy: -0.000 local terms energy: -78.623320 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -273.891740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.891740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.891740 (E_RNA) where: Base-Base interactions energy: -192.819 where: short stacking energy: -81.449 Base-Backbone interact. energy: -0.000 local terms energy: -81.073151 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -272.690634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.690634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.690634 (E_RNA) where: Base-Base interactions energy: -201.376 where: short stacking energy: -81.067 Base-Backbone interact. energy: -0.315 local terms energy: -70.999190 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -12.410 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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -268.035520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.035520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.035520 (E_RNA) where: Base-Base interactions energy: -191.522 where: short stacking energy: -75.784 Base-Backbone interact. energy: -0.001 local terms energy: -77.093881 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -13.681 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: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -266.773853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.773853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.773853 (E_RNA) where: Base-Base interactions energy: -190.572 where: short stacking energy: -75.086 Base-Backbone interact. energy: -0.041 local terms energy: -76.161212 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -259.776285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.776285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.776285 (E_RNA) where: Base-Base interactions energy: -183.333 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.000 local terms energy: -76.443540 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -258.440198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.440198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.440198 (E_RNA) where: Base-Base interactions energy: -189.267 where: short stacking energy: -79.331 Base-Backbone interact. energy: -0.000 local terms energy: -69.172969 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -8.220 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -153.580263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.580263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.580263 (E_RNA) where: Base-Base interactions energy: -108.511 where: short stacking energy: -38.216 Base-Backbone interact. energy: -0.957 local terms energy: -44.112117 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -7.289 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -242.610135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.610135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.610135 (E_RNA) where: Base-Base interactions energy: -182.296 where: short stacking energy: -73.984 Base-Backbone interact. energy: -0.001 local terms energy: -60.745024 where: bonds (distance) C4'-P energy: -5.563 bonds (distance) P-C4' energy: -9.984 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -282.924215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.924215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.924215 (E_RNA) where: Base-Base interactions energy: -203.305 where: short stacking energy: -84.249 Base-Backbone interact. energy: -0.000 local terms energy: -79.618950 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -21.286 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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -280.104087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.104087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.104087 (E_RNA) where: Base-Base interactions energy: -201.785 where: short stacking energy: -82.440 Base-Backbone interact. energy: 0.010 local terms energy: -78.329623 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -9.938 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: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -273.446253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.446253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.446253 (E_RNA) where: Base-Base interactions energy: -198.462 where: short stacking energy: -78.822 Base-Backbone interact. energy: -0.002 local terms energy: -74.981689 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -275.673466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.673466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.673466 (E_RNA) where: Base-Base interactions energy: -196.480 where: short stacking energy: -81.293 Base-Backbone interact. energy: -0.003 local terms energy: -79.190606 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -271.759267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.759267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.759267 (E_RNA) where: Base-Base interactions energy: -198.865 where: short stacking energy: -79.493 Base-Backbone interact. energy: -0.001 local terms energy: -73.838165 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -268.849438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.849438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.849438 (E_RNA) where: Base-Base interactions energy: -195.308 where: short stacking energy: -76.768 Base-Backbone interact. energy: -0.079 local terms energy: -73.462494 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -20.428 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: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -266.467186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.467186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.467186 (E_RNA) where: Base-Base interactions energy: -193.743 where: short stacking energy: -80.494 Base-Backbone interact. energy: -0.239 local terms energy: -72.485309 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -257.190327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.190327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.190327 (E_RNA) where: Base-Base interactions energy: -193.231 where: short stacking energy: -74.914 Base-Backbone interact. energy: -0.000 local terms energy: -67.839842 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.880 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -132.030857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.030857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.030857 (E_RNA) where: Base-Base interactions energy: -82.714 where: short stacking energy: -37.589 Base-Backbone interact. energy: -0.587 local terms energy: -49.529880 where: bonds (distance) C4'-P energy: -7.802 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -7.723 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: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -199.188104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.188104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.188104 (E_RNA) where: Base-Base interactions energy: -144.591 where: short stacking energy: -57.021 Base-Backbone interact. energy: 0.311 local terms energy: -56.747392 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -278.347945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.347945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.347945 (E_RNA) where: Base-Base interactions energy: -203.864 where: short stacking energy: -79.474 Base-Backbone interact. energy: -0.000 local terms energy: -74.716308 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -283.554029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.554029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.554029 (E_RNA) where: Base-Base interactions energy: -200.760 where: short stacking energy: -82.805 Base-Backbone interact. energy: -0.591 local terms energy: -82.541361 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -275.111311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.111311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.111311 (E_RNA) where: Base-Base interactions energy: -200.728 where: short stacking energy: -81.872 Base-Backbone interact. energy: -0.000 local terms energy: -75.035240 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -10.300 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: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -272.555347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.555347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.555347 (E_RNA) where: Base-Base interactions energy: -196.593 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.002 local terms energy: -75.960858 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -270.094190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.094190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.094190 (E_RNA) where: Base-Base interactions energy: -201.332 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.305 local terms energy: -69.891463 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -10.184 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -266.416876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.416876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.416876 (E_RNA) where: Base-Base interactions energy: -192.520 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.003 local terms energy: -74.560542 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -260.783307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.783307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.783307 (E_RNA) where: Base-Base interactions energy: -186.066 where: short stacking energy: -75.101 Base-Backbone interact. energy: -0.000 local terms energy: -75.847725 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -258.709288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.709288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.709288 (E_RNA) where: Base-Base interactions energy: -189.012 where: short stacking energy: -78.694 Base-Backbone interact. energy: -0.001 local terms energy: -70.306469 where: bonds (distance) C4'-P energy: -9.231 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -196.174057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.174057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.174057 (E_RNA) where: Base-Base interactions energy: -139.109 where: short stacking energy: -62.522 Base-Backbone interact. energy: -0.202 local terms energy: -56.863183 where: bonds (distance) C4'-P energy: -9.152 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -135.809482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.809482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.809482 (E_RNA) where: Base-Base interactions energy: -86.000 where: short stacking energy: -38.938 Base-Backbone interact. energy: -0.003 local terms energy: -50.296654 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -9.201 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -283.750052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.750052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.750052 (E_RNA) where: Base-Base interactions energy: -202.519 where: short stacking energy: -81.564 Base-Backbone interact. energy: -0.000 local terms energy: -81.230646 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -23.077 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: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -280.991408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.991408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.991408 (E_RNA) where: Base-Base interactions energy: -197.707 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.041 local terms energy: -84.447967 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -280.400340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.400340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.400340 (E_RNA) where: Base-Base interactions energy: -199.532 where: short stacking energy: -82.181 Base-Backbone interact. energy: -0.000 local terms energy: -81.593795 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -265.888609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.888609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.888609 (E_RNA) where: Base-Base interactions energy: -189.284 where: short stacking energy: -76.070 Base-Backbone interact. energy: -0.122 local terms energy: -77.724750 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -12.889 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: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -269.893671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.893671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.893671 (E_RNA) where: Base-Base interactions energy: -197.966 where: short stacking energy: -80.541 Base-Backbone interact. energy: -0.000 local terms energy: -71.927113 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -270.325610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.325610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.325610 (E_RNA) where: Base-Base interactions energy: -194.625 where: short stacking energy: -76.625 Base-Backbone interact. energy: -0.041 local terms energy: -76.286583 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -257.737760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.737760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.737760 (E_RNA) where: Base-Base interactions energy: -181.304 where: short stacking energy: -73.685 Base-Backbone interact. energy: -0.001 local terms energy: -76.561500 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -263.243574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.243574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.243574 (E_RNA) where: Base-Base interactions energy: -196.943 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.592 local terms energy: -68.338175 where: bonds (distance) C4'-P energy: -9.458 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.630 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -208.935268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.935268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.935268 (E_RNA) where: Base-Base interactions energy: -153.752 where: short stacking energy: -54.783 Base-Backbone interact. energy: -0.567 local terms energy: -55.815633 where: bonds (distance) C4'-P energy: -9.437 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -171.156095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.156095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.156095 (E_RNA) where: Base-Base interactions energy: -112.066 where: short stacking energy: -52.463 Base-Backbone interact. energy: 0.062 local terms energy: -59.152831 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -9.530 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: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -281.374095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.374095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.374095 (E_RNA) where: Base-Base interactions energy: -206.024 where: short stacking energy: -85.749 Base-Backbone interact. energy: -0.279 local terms energy: -75.070719 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -277.925929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.925929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.925929 (E_RNA) where: Base-Base interactions energy: -198.660 where: short stacking energy: -79.468 Base-Backbone interact. energy: -1.158 local terms energy: -78.107935 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -276.114286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.114286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.114286 (E_RNA) where: Base-Base interactions energy: -196.183 where: short stacking energy: -81.998 Base-Backbone interact. energy: -0.000 local terms energy: -79.931481 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -275.636874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.636874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.636874 (E_RNA) where: Base-Base interactions energy: -198.653 where: short stacking energy: -81.928 Base-Backbone interact. energy: -0.289 local terms energy: -76.912458 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -271.457446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.457446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.457446 (E_RNA) where: Base-Base interactions energy: -198.165 where: short stacking energy: -81.290 Base-Backbone interact. energy: -0.122 local terms energy: -73.904663 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -267.946329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.946329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.946329 (E_RNA) where: Base-Base interactions energy: -192.285 where: short stacking energy: -77.020 Base-Backbone interact. energy: -0.000 local terms energy: -75.661478 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -264.718529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.718529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.718529 (E_RNA) where: Base-Base interactions energy: -190.800 where: short stacking energy: -79.860 Base-Backbone interact. energy: -0.000 local terms energy: -75.820790 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -261.254262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.254262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.254262 (E_RNA) where: Base-Base interactions energy: -190.274 where: short stacking energy: -74.538 Base-Backbone interact. energy: -0.007 local terms energy: -71.382881 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -208.226438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.226438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.226438 (E_RNA) where: Base-Base interactions energy: -161.693 where: short stacking energy: -62.155 Base-Backbone interact. energy: -1.208 local terms energy: -46.094642 where: bonds (distance) C4'-P energy: -6.515 bonds (distance) P-C4' energy: -10.328 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -7.772 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: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -124.285372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.285372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.285372 (E_RNA) where: Base-Base interactions energy: -71.328 where: short stacking energy: -37.854 Base-Backbone interact. energy: -0.289 local terms energy: -52.667600 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -283.563067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.563067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.563067 (E_RNA) where: Base-Base interactions energy: -200.275 where: short stacking energy: -81.196 Base-Backbone interact. energy: -0.000 local terms energy: -83.287804 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -277.545590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.545590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.545590 (E_RNA) where: Base-Base interactions energy: -203.228 where: short stacking energy: -84.156 Base-Backbone interact. energy: -0.000 local terms energy: -74.317500 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -275.181882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.181882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.181882 (E_RNA) where: Base-Base interactions energy: -197.695 where: short stacking energy: -77.723 Base-Backbone interact. energy: -0.003 local terms energy: -77.483702 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -12.975 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: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -275.899512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.899512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.899512 (E_RNA) where: Base-Base interactions energy: -196.731 where: short stacking energy: -80.510 Base-Backbone interact. energy: -0.006 local terms energy: -79.162171 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -271.957589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.957589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.957589 (E_RNA) where: Base-Base interactions energy: -194.470 where: short stacking energy: -79.106 Base-Backbone interact. energy: -0.238 local terms energy: -77.249345 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -265.308803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.308803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.308803 (E_RNA) where: Base-Base interactions energy: -189.807 where: short stacking energy: -75.531 Base-Backbone interact. energy: -0.157 local terms energy: -75.345152 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -263.585273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.585273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.585273 (E_RNA) where: Base-Base interactions energy: -191.289 where: short stacking energy: -77.508 Base-Backbone interact. energy: -0.005 local terms energy: -72.290555 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -19.376 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: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -258.539577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.539577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.539577 (E_RNA) where: Base-Base interactions energy: -182.711 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.003 local terms energy: -75.955495 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -239.078649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.078649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.078649 (E_RNA) where: Base-Base interactions energy: -170.381 where: short stacking energy: -63.995 Base-Backbone interact. energy: -0.000 local terms energy: -71.681800 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.985 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -77.115788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.115788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.115788 (E_RNA) where: Base-Base interactions energy: -31.301 where: short stacking energy: -13.183 Base-Backbone interact. energy: 0.230 local terms energy: -46.055932 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: 1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -282.918812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.918812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.918812 (E_RNA) where: Base-Base interactions energy: -198.578 where: short stacking energy: -80.504 Base-Backbone interact. energy: -0.123 local terms energy: -84.218122 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -278.156774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.156774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.156774 (E_RNA) where: Base-Base interactions energy: -198.664 where: short stacking energy: -81.754 Base-Backbone interact. energy: -0.000 local terms energy: -79.492874 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -278.672988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.672988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.672988 (E_RNA) where: Base-Base interactions energy: -204.715 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.000 local terms energy: -74.174661 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -273.495097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.495097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.495097 (E_RNA) where: Base-Base interactions energy: -195.245 where: short stacking energy: -78.525 Base-Backbone interact. energy: -0.000 local terms energy: -78.250335 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -21.357 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: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -268.220022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.220022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.220022 (E_RNA) where: Base-Base interactions energy: -195.372 where: short stacking energy: -76.562 Base-Backbone interact. energy: -0.149 local terms energy: -73.168580 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -272.378577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.378577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.378577 (E_RNA) where: Base-Base interactions energy: -198.705 where: short stacking energy: -77.887 Base-Backbone interact. energy: -0.206 local terms energy: -73.467907 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -259.745330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.745330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.745330 (E_RNA) where: Base-Base interactions energy: -197.121 where: short stacking energy: -80.572 Base-Backbone interact. energy: -0.001 local terms energy: -63.018468 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -8.446 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -244.458375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.458375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.458375 (E_RNA) where: Base-Base interactions energy: -178.372 where: short stacking energy: -70.067 Base-Backbone interact. energy: -0.000 local terms energy: -66.098407 where: bonds (distance) C4'-P energy: -8.432 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -255.659321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.659321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.659321 (E_RNA) where: Base-Base interactions energy: -189.626 where: short stacking energy: -76.414 Base-Backbone interact. energy: -0.000 local terms energy: -66.033029 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -8.032 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: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -80.343650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.343650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.343650 (E_RNA) where: Base-Base interactions energy: -42.644 where: short stacking energy: -28.183 Base-Backbone interact. energy: -0.222 local terms energy: -37.478145 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: 0.424 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -284.842009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.842009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.842009 (E_RNA) where: Base-Base interactions energy: -204.417 where: short stacking energy: -82.343 Base-Backbone interact. energy: -0.289 local terms energy: -80.135925 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -14.011 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: 407 Temperature: 0.950000 Total energy: -283.223581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.223581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.223581 (E_RNA) where: Base-Base interactions energy: -201.905 where: short stacking energy: -80.703 Base-Backbone interact. energy: -0.000 local terms energy: -81.318882 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -274.946108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.946108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.946108 (E_RNA) where: Base-Base interactions energy: -199.368 where: short stacking energy: -81.561 Base-Backbone interact. energy: -0.041 local terms energy: -75.537310 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -19.533 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: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -274.901010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.901010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.901010 (E_RNA) where: Base-Base interactions energy: -195.158 where: short stacking energy: -80.761 Base-Backbone interact. energy: -0.041 local terms energy: -79.702001 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -273.104294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.104294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.104294 (E_RNA) where: Base-Base interactions energy: -195.631 where: short stacking energy: -84.160 Base-Backbone interact. energy: -0.000 local terms energy: -77.473099 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -21.063 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: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -263.737571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.737571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.737571 (E_RNA) where: Base-Base interactions energy: -189.833 where: short stacking energy: -77.297 Base-Backbone interact. energy: -0.122 local terms energy: -73.852678 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -11.412 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: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -262.994031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.994031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.994031 (E_RNA) where: Base-Base interactions energy: -188.422 where: short stacking energy: -73.890 Base-Backbone interact. energy: -0.000 local terms energy: -74.571776 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -269.564117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.564117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.564117 (E_RNA) where: Base-Base interactions energy: -200.314 where: short stacking energy: -76.330 Base-Backbone interact. energy: -0.002 local terms energy: -69.248849 where: bonds (distance) C4'-P energy: -9.276 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -20.502 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: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -255.535821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.535821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.535821 (E_RNA) where: Base-Base interactions energy: -188.864 where: short stacking energy: -79.610 Base-Backbone interact. energy: -0.574 local terms energy: -72.060728 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.963 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -84.702992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.702992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.702992 (E_RNA) where: Base-Base interactions energy: -45.270 where: short stacking energy: -21.345 Base-Backbone interact. energy: -0.003 local terms energy: -39.430324 where: bonds (distance) C4'-P energy: -8.553 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -4.520 tors. eta vs tors. theta energy: 1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -279.974040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.974040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.974040 (E_RNA) where: Base-Base interactions energy: -201.299 where: short stacking energy: -83.044 Base-Backbone interact. energy: -0.156 local terms energy: -78.518301 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -20.986 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: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -290.978176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.978176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.978176 (E_RNA) where: Base-Base interactions energy: -204.376 where: short stacking energy: -83.362 Base-Backbone interact. energy: -0.279 local terms energy: -86.711676 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -13.229 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: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -279.377727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.377727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.377727 (E_RNA) where: Base-Base interactions energy: -200.825 where: short stacking energy: -81.055 Base-Backbone interact. energy: -0.000 local terms energy: -78.552226 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -22.821 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -279.720748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.720748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.720748 (E_RNA) where: Base-Base interactions energy: -198.902 where: short stacking energy: -78.872 Base-Backbone interact. energy: -0.000 local terms energy: -80.818724 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -9.966 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -274.104120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.104120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.104120 (E_RNA) where: Base-Base interactions energy: -194.561 where: short stacking energy: -76.649 Base-Backbone interact. energy: -0.000 local terms energy: -79.542580 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -22.187 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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -272.495073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.495073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.495073 (E_RNA) where: Base-Base interactions energy: -199.817 where: short stacking energy: -85.760 Base-Backbone interact. energy: -0.000 local terms energy: -72.904355 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -265.412198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.412198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.412198 (E_RNA) where: Base-Base interactions energy: -192.344 where: short stacking energy: -82.243 Base-Backbone interact. energy: -0.000 local terms energy: -73.540872 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -20.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -264.058512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.058512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.058512 (E_RNA) where: Base-Base interactions energy: -191.644 where: short stacking energy: -75.772 Base-Backbone interact. energy: -0.001 local terms energy: -72.413083 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -235.748988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.748988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.748988 (E_RNA) where: Base-Base interactions energy: -168.958 where: short stacking energy: -68.518 Base-Backbone interact. energy: -0.001 local terms energy: -68.938117 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -81.821763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.821763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.821763 (E_RNA) where: Base-Base interactions energy: -37.934 where: short stacking energy: -37.140 Base-Backbone interact. energy: -0.061 local terms energy: -44.797050 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -2.172 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -279.541617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.541617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.541617 (E_RNA) where: Base-Base interactions energy: -204.101 where: short stacking energy: -84.305 Base-Backbone interact. energy: -0.412 local terms energy: -75.095062 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -279.388605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.388605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.388605 (E_RNA) where: Base-Base interactions energy: -199.594 where: short stacking energy: -82.210 Base-Backbone interact. energy: -0.122 local terms energy: -79.735833 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -278.658822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.658822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.658822 (E_RNA) where: Base-Base interactions energy: -196.675 where: short stacking energy: -79.915 Base-Backbone interact. energy: -0.000 local terms energy: -81.983727 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -272.331911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.331911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.331911 (E_RNA) where: Base-Base interactions energy: -198.463 where: short stacking energy: -77.833 Base-Backbone interact. energy: -0.000 local terms energy: -73.868321 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -269.799104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.799104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.799104 (E_RNA) where: Base-Base interactions energy: -190.239 where: short stacking energy: -78.066 Base-Backbone interact. energy: -0.580 local terms energy: -78.979867 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -23.652 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: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -266.323791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.323791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.323791 (E_RNA) where: Base-Base interactions energy: -192.126 where: short stacking energy: -77.623 Base-Backbone interact. energy: -0.004 local terms energy: -74.232487 where: bonds (distance) C4'-P energy: -5.799 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -260.657714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.657714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.657714 (E_RNA) where: Base-Base interactions energy: -190.001 where: short stacking energy: -78.472 Base-Backbone interact. energy: -0.052 local terms energy: -70.605416 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -11.850 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: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -259.619535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.619535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.619535 (E_RNA) where: Base-Base interactions energy: -185.803 where: short stacking energy: -77.148 Base-Backbone interact. energy: -0.592 local terms energy: -73.515052 where: bonds (distance) C4'-P energy: -9.583 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -247.506281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.506281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.506281 (E_RNA) where: Base-Base interactions energy: -182.325 where: short stacking energy: -75.556 Base-Backbone interact. energy: -0.002 local terms energy: -65.179864 where: bonds (distance) C4'-P energy: -3.360 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -72.614478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.614478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.614478 (E_RNA) where: Base-Base interactions energy: -37.627 where: short stacking energy: -22.199 Base-Backbone interact. energy: -0.690 local terms energy: -34.297901 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -5.183 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: 2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -281.447149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.447149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.447149 (E_RNA) where: Base-Base interactions energy: -202.774 where: short stacking energy: -82.470 Base-Backbone interact. energy: -0.238 local terms energy: -78.434834 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -279.598906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.598906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.598906 (E_RNA) where: Base-Base interactions energy: -200.532 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.000 local terms energy: -79.468945 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -12.175 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: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -276.360051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.360051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.360051 (E_RNA) where: Base-Base interactions energy: -197.264 where: short stacking energy: -82.606 Base-Backbone interact. energy: -0.000 local terms energy: -79.095713 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -20.727 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -275.078855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.078855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.078855 (E_RNA) where: Base-Base interactions energy: -194.362 where: short stacking energy: -78.766 Base-Backbone interact. energy: -0.000 local terms energy: -80.716699 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -272.687853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.687853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.687853 (E_RNA) where: Base-Base interactions energy: -197.997 where: short stacking energy: -81.576 Base-Backbone interact. energy: -0.001 local terms energy: -75.665580 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -265.846406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.846406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.846406 (E_RNA) where: Base-Base interactions energy: -193.108 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.002 local terms energy: -72.911669 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -252.790216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.790216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.790216 (E_RNA) where: Base-Base interactions energy: -188.046 where: short stacking energy: -73.488 Base-Backbone interact. energy: -0.633 local terms energy: -64.111024 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -242.586503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.586503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.586503 (E_RNA) where: Base-Base interactions energy: -174.440 where: short stacking energy: -68.429 Base-Backbone interact. energy: -0.003 local terms energy: -68.143834 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -244.236278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.236278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.236278 (E_RNA) where: Base-Base interactions energy: -185.150 where: short stacking energy: -72.626 Base-Backbone interact. energy: -0.003 local terms energy: -62.678785 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -9.010 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: 3.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -80.396185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.396185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.396185 (E_RNA) where: Base-Base interactions energy: -38.948 where: short stacking energy: -12.594 Base-Backbone interact. energy: 3.044 local terms energy: -45.331587 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -9.786 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: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -283.539867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.539867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.539867 (E_RNA) where: Base-Base interactions energy: -202.746 where: short stacking energy: -83.670 Base-Backbone interact. energy: -0.469 local terms energy: -80.324559 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -281.821670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.821670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.821670 (E_RNA) where: Base-Base interactions energy: -202.948 where: short stacking energy: -85.575 Base-Backbone interact. energy: -0.001 local terms energy: -79.629803 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -280.553377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.553377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.553377 (E_RNA) where: Base-Base interactions energy: -201.197 where: short stacking energy: -82.235 Base-Backbone interact. energy: -0.001 local terms energy: -79.355543 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -22.711 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: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -273.073793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.073793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.073793 (E_RNA) where: Base-Base interactions energy: -201.186 where: short stacking energy: -82.367 Base-Backbone interact. energy: -0.001 local terms energy: -73.263590 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -270.124561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.124561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.124561 (E_RNA) where: Base-Base interactions energy: -195.730 where: short stacking energy: -80.160 Base-Backbone interact. energy: -0.000 local terms energy: -75.478541 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -272.309477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.309477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.309477 (E_RNA) where: Base-Base interactions energy: -197.285 where: short stacking energy: -80.800 Base-Backbone interact. energy: -0.000 local terms energy: -75.024224 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -21.503 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -263.863020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.863020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.863020 (E_RNA) where: Base-Base interactions energy: -192.154 where: short stacking energy: -80.517 Base-Backbone interact. energy: -0.000 local terms energy: -73.010693 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -255.948683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.948683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.948683 (E_RNA) where: Base-Base interactions energy: -192.628 where: short stacking energy: -72.938 Base-Backbone interact. energy: -0.009 local terms energy: -63.310884 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -9.315 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -21.728 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -232.641011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.641011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.641011 (E_RNA) where: Base-Base interactions energy: -164.609 where: short stacking energy: -69.639 Base-Backbone interact. energy: -0.243 local terms energy: -67.789261 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -74.685692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.685692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.685692 (E_RNA) where: Base-Base interactions energy: -39.603 where: short stacking energy: -22.501 Base-Backbone interact. energy: -0.383 local terms energy: -34.700016 where: bonds (distance) C4'-P energy: -8.035 bonds (distance) P-C4' energy: -9.558 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: 0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -281.423593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.423593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.423593 (E_RNA) where: Base-Base interactions energy: -200.803 where: short stacking energy: -83.680 Base-Backbone interact. energy: -0.289 local terms energy: -80.750686 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -280.565383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.565383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.565383 (E_RNA) where: Base-Base interactions energy: -202.989 where: short stacking energy: -81.802 Base-Backbone interact. energy: -0.280 local terms energy: -77.296755 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -273.773497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.773497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.773497 (E_RNA) where: Base-Base interactions energy: -198.024 where: short stacking energy: -82.345 Base-Backbone interact. energy: -0.007 local terms energy: -76.879370 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -23.100 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: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -273.472158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.472158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.472158 (E_RNA) where: Base-Base interactions energy: -199.176 where: short stacking energy: -80.203 Base-Backbone interact. energy: -0.000 local terms energy: -74.296191 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -20.688 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: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -269.597744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.597744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.597744 (E_RNA) where: Base-Base interactions energy: -197.690 where: short stacking energy: -80.788 Base-Backbone interact. energy: -0.041 local terms energy: -71.866692 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -20.081 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -273.239028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.239028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.239028 (E_RNA) where: Base-Base interactions energy: -200.198 where: short stacking energy: -79.656 Base-Backbone interact. energy: -0.001 local terms energy: -73.040234 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -266.724479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.724479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.724479 (E_RNA) where: Base-Base interactions energy: -195.954 where: short stacking energy: -77.604 Base-Backbone interact. energy: -0.001 local terms energy: -71.733184 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -268.859755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.859755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.859755 (E_RNA) where: Base-Base interactions energy: -195.737 where: short stacking energy: -77.746 Base-Backbone interact. energy: -0.000 local terms energy: -73.123047 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -237.485574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.485574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.485574 (E_RNA) where: Base-Base interactions energy: -171.373 where: short stacking energy: -70.919 Base-Backbone interact. energy: -0.660 local terms energy: -65.453165 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -3.129 tors. eta vs tors. theta energy: -18.007 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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -75.491057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.491057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.491057 (E_RNA) where: Base-Base interactions energy: -26.930 where: short stacking energy: -24.543 Base-Backbone interact. energy: -0.646 local terms energy: -48.745832 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -279.553339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.553339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.553339 (E_RNA) where: Base-Base interactions energy: -202.717 where: short stacking energy: -81.234 Base-Backbone interact. energy: -0.001 local terms energy: -76.836266 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -279.970905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.970905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.970905 (E_RNA) where: Base-Base interactions energy: -200.436 where: short stacking energy: -80.647 Base-Backbone interact. energy: -0.216 local terms energy: -79.318569 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -12.318 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -275.542737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.542737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.542737 (E_RNA) where: Base-Base interactions energy: -196.464 where: short stacking energy: -80.159 Base-Backbone interact. energy: -0.692 local terms energy: -78.386313 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -10.176 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -23.969 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -274.829203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.829203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.829203 (E_RNA) where: Base-Base interactions energy: -198.033 where: short stacking energy: -80.811 Base-Backbone interact. energy: -0.000 local terms energy: -76.796166 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -22.223 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: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -271.427905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.427905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.427905 (E_RNA) where: Base-Base interactions energy: -196.256 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.001 local terms energy: -75.171720 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -266.657788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.657788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.657788 (E_RNA) where: Base-Base interactions energy: -196.104 where: short stacking energy: -80.798 Base-Backbone interact. energy: -0.002 local terms energy: -71.522760 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -10.450 flat angles P-C4'-P energy: -10.135 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: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -263.925810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.925810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.925810 (E_RNA) where: Base-Base interactions energy: -187.605 where: short stacking energy: -76.938 Base-Backbone interact. energy: -0.587 local terms energy: -75.733909 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -259.182119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.182119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.182119 (E_RNA) where: Base-Base interactions energy: -194.876 where: short stacking energy: -81.417 Base-Backbone interact. energy: -0.000 local terms energy: -64.306228 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -9.454 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -7.030 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: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -241.242590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.242590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.242590 (E_RNA) where: Base-Base interactions energy: -176.016 where: short stacking energy: -68.879 Base-Backbone interact. energy: -0.841 local terms energy: -64.385840 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -11.105 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -19.130 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: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -79.955552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.955552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.955552 (E_RNA) where: Base-Base interactions energy: -36.814 where: short stacking energy: -17.580 Base-Backbone interact. energy: -0.409 local terms energy: -42.732395 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -1.372 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -287.256607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.256607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.256607 (E_RNA) where: Base-Base interactions energy: -208.179 where: short stacking energy: -84.561 Base-Backbone interact. energy: -0.001 local terms energy: -79.076981 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -277.153763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.153763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.153763 (E_RNA) where: Base-Base interactions energy: -196.040 where: short stacking energy: -79.853 Base-Backbone interact. energy: -0.652 local terms energy: -80.462468 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -9.909 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -271.590563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.590563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.590563 (E_RNA) where: Base-Base interactions energy: -200.725 where: short stacking energy: -83.095 Base-Backbone interact. energy: -0.000 local terms energy: -70.943356 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -277.535970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.535970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.535970 (E_RNA) where: Base-Base interactions energy: -196.868 where: short stacking energy: -79.901 Base-Backbone interact. energy: -0.000 local terms energy: -80.667409 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -264.909300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.909300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.909300 (E_RNA) where: Base-Base interactions energy: -194.403 where: short stacking energy: -77.867 Base-Backbone interact. energy: -0.001 local terms energy: -70.505088 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -19.400 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: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -271.950245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.950245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.950245 (E_RNA) where: Base-Base interactions energy: -197.175 where: short stacking energy: -80.147 Base-Backbone interact. energy: -0.000 local terms energy: -74.775001 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -257.192670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.192670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.192670 (E_RNA) where: Base-Base interactions energy: -185.282 where: short stacking energy: -77.640 Base-Backbone interact. energy: -0.000 local terms energy: -72.621066 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -263.090895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.090895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.090895 (E_RNA) where: Base-Base interactions energy: -194.605 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.125 local terms energy: -68.361138 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -259.468273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.468273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.468273 (E_RNA) where: Base-Base interactions energy: -187.527 where: short stacking energy: -81.004 Base-Backbone interact. energy: -0.002 local terms energy: -71.939001 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -67.107873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.107873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.107873 (E_RNA) where: Base-Base interactions energy: -20.614 where: short stacking energy: -7.061 Base-Backbone interact. energy: -0.568 local terms energy: -45.926053 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -9.228 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: 5.656 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -277.874612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.874612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.874612 (E_RNA) where: Base-Base interactions energy: -197.679 where: short stacking energy: -77.940 Base-Backbone interact. energy: -0.009 local terms energy: -80.187103 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -275.023151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.023151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.023151 (E_RNA) where: Base-Base interactions energy: -198.205 where: short stacking energy: -82.431 Base-Backbone interact. energy: -0.004 local terms energy: -76.814289 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -278.070209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.070209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.070209 (E_RNA) where: Base-Base interactions energy: -198.076 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.165 local terms energy: -79.830007 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -276.434615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.434615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.434615 (E_RNA) where: Base-Base interactions energy: -197.099 where: short stacking energy: -77.649 Base-Backbone interact. energy: -0.000 local terms energy: -79.335197 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -274.948931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.948931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.948931 (E_RNA) where: Base-Base interactions energy: -196.472 where: short stacking energy: -80.024 Base-Backbone interact. energy: -0.003 local terms energy: -78.473392 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -266.001783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.001783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.001783 (E_RNA) where: Base-Base interactions energy: -198.843 where: short stacking energy: -81.309 Base-Backbone interact. energy: -0.000 local terms energy: -67.546150 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -267.165999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.165999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.165999 (E_RNA) where: Base-Base interactions energy: -193.256 where: short stacking energy: -77.038 Base-Backbone interact. energy: -0.009 local terms energy: -73.901801 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -258.091986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.091986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.091986 (E_RNA) where: Base-Base interactions energy: -189.239 where: short stacking energy: -78.594 Base-Backbone interact. energy: -0.002 local terms energy: -68.850891 where: bonds (distance) C4'-P energy: -5.661 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -228.331532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.331532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.331532 (E_RNA) where: Base-Base interactions energy: -162.523 where: short stacking energy: -67.164 Base-Backbone interact. energy: -0.156 local terms energy: -66.081819 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -74.463093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.463093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.463093 (E_RNA) where: Base-Base interactions energy: -35.083 where: short stacking energy: -15.741 Base-Backbone interact. energy: -0.425 local terms energy: -38.954307 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: 7.259 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: 416 Temperature: 0.900000 Total energy: -281.206883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.206883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.206883 (E_RNA) where: Base-Base interactions energy: -203.212 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.001 local terms energy: -77.994043 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -273.798957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.798957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.798957 (E_RNA) where: Base-Base interactions energy: -198.318 where: short stacking energy: -82.130 Base-Backbone interact. energy: -0.592 local terms energy: -75.309275 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -273.443493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.443493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.443493 (E_RNA) where: Base-Base interactions energy: -196.363 where: short stacking energy: -79.972 Base-Backbone interact. energy: -0.041 local terms energy: -77.208942 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -277.466416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.466416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.466416 (E_RNA) where: Base-Base interactions energy: -193.554 where: short stacking energy: -81.558 Base-Backbone interact. energy: -0.000 local terms energy: -85.704386 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -268.475386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.475386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.475386 (E_RNA) where: Base-Base interactions energy: -197.205 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.001 local terms energy: -71.887620 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -269.145698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.145698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.145698 (E_RNA) where: Base-Base interactions energy: -195.097 where: short stacking energy: -79.928 Base-Backbone interact. energy: -0.000 local terms energy: -74.048316 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -11.976 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: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -265.128676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.128676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.128676 (E_RNA) where: Base-Base interactions energy: -197.267 where: short stacking energy: -81.841 Base-Backbone interact. energy: -0.296 local terms energy: -67.565755 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -265.745819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.745819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.745819 (E_RNA) where: Base-Base interactions energy: -187.100 where: short stacking energy: -77.817 Base-Backbone interact. energy: -0.001 local terms energy: -78.644768 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -21.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -198.973646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.973646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.973646 (E_RNA) where: Base-Base interactions energy: -139.053 where: short stacking energy: -56.863 Base-Backbone interact. energy: -0.792 local terms energy: -59.458563 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -69.185887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.185887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.185887 (E_RNA) where: Base-Base interactions energy: -27.343 where: short stacking energy: -22.179 Base-Backbone interact. energy: 0.306 local terms energy: -42.149176 where: bonds (distance) C4'-P energy: -8.659 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -6.449 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -280.976761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.976761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.976761 (E_RNA) where: Base-Base interactions energy: -203.693 where: short stacking energy: -83.719 Base-Backbone interact. energy: -0.001 local terms energy: -77.282599 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -275.789856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.789856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.789856 (E_RNA) where: Base-Base interactions energy: -198.345 where: short stacking energy: -79.152 Base-Backbone interact. energy: -0.000 local terms energy: -77.445065 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -279.111324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.111324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.111324 (E_RNA) where: Base-Base interactions energy: -198.529 where: short stacking energy: -79.018 Base-Backbone interact. energy: -0.000 local terms energy: -81.663530 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -274.266978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.266978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.266978 (E_RNA) where: Base-Base interactions energy: -201.944 where: short stacking energy: -80.922 Base-Backbone interact. energy: -0.006 local terms energy: -74.149201 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -270.615428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.615428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.615428 (E_RNA) where: Base-Base interactions energy: -194.991 where: short stacking energy: -78.854 Base-Backbone interact. energy: -0.216 local terms energy: -76.122993 where: bonds (distance) C4'-P energy: -10.358 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -264.807909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.807909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.807909 (E_RNA) where: Base-Base interactions energy: -190.776 where: short stacking energy: -75.166 Base-Backbone interact. energy: -0.721 local terms energy: -73.592113 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -265.666490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.666490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.666490 (E_RNA) where: Base-Base interactions energy: -189.831 where: short stacking energy: -80.561 Base-Backbone interact. energy: -0.606 local terms energy: -75.228658 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -257.789390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.789390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.789390 (E_RNA) where: Base-Base interactions energy: -190.989 where: short stacking energy: -74.999 Base-Backbone interact. energy: -0.412 local terms energy: -66.388051 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -10.409 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -20.671 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: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -209.650060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.650060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.650060 (E_RNA) where: Base-Base interactions energy: -146.959 where: short stacking energy: -51.150 Base-Backbone interact. energy: -0.093 local terms energy: -63.320898 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -10.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -77.354034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.354034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.354034 (E_RNA) where: Base-Base interactions energy: -32.926 where: short stacking energy: -26.309 Base-Backbone interact. energy: -0.968 local terms energy: -43.556449 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -0.728 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -281.711532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.711532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.711532 (E_RNA) where: Base-Base interactions energy: -201.461 where: short stacking energy: -80.338 Base-Backbone interact. energy: -0.001 local terms energy: -80.250263 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -280.657773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.657773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.657773 (E_RNA) where: Base-Base interactions energy: -204.005 where: short stacking energy: -80.453 Base-Backbone interact. energy: -0.000 local terms energy: -76.817283 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -275.170279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.170279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.170279 (E_RNA) where: Base-Base interactions energy: -196.058 where: short stacking energy: -83.089 Base-Backbone interact. energy: -0.000 local terms energy: -79.112359 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -276.169225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.169225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.169225 (E_RNA) where: Base-Base interactions energy: -201.075 where: short stacking energy: -80.779 Base-Backbone interact. energy: -0.000 local terms energy: -75.143263 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -12.930 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: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -271.652227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.652227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.652227 (E_RNA) where: Base-Base interactions energy: -201.089 where: short stacking energy: -83.258 Base-Backbone interact. energy: -0.001 local terms energy: -70.562444 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -22.594 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -266.479646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.479646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.479646 (E_RNA) where: Base-Base interactions energy: -191.985 where: short stacking energy: -78.846 Base-Backbone interact. energy: -0.001 local terms energy: -74.493870 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -22.505 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -265.913453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.913453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.913453 (E_RNA) where: Base-Base interactions energy: -195.195 where: short stacking energy: -79.706 Base-Backbone interact. energy: -0.294 local terms energy: -70.911777 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -19.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -262.063593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.063593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.063593 (E_RNA) where: Base-Base interactions energy: -191.638 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.340 local terms energy: -70.086309 where: bonds (distance) C4'-P energy: -7.196 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -21.803 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -194.469724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.469724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.469724 (E_RNA) where: Base-Base interactions energy: -140.922 where: short stacking energy: -55.687 Base-Backbone interact. energy: -0.091 local terms energy: -53.456400 where: bonds (distance) C4'-P energy: -6.433 bonds (distance) P-C4' energy: -10.495 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -77.642794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.642794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.642794 (E_RNA) where: Base-Base interactions energy: -32.681 where: short stacking energy: -9.920 Base-Backbone interact. energy: 0.380 local terms energy: -45.341619 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: 1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -280.748388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.748388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.748388 (E_RNA) where: Base-Base interactions energy: -204.747 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.001 local terms energy: -76.621100 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -277.082225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.082225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.082225 (E_RNA) where: Base-Base interactions energy: -198.409 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.007 local terms energy: -79.123776 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -275.865710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.865710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.865710 (E_RNA) where: Base-Base interactions energy: -204.576 where: short stacking energy: -83.320 Base-Backbone interact. energy: -0.042 local terms energy: -71.247618 where: bonds (distance) C4'-P energy: -6.971 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -22.629 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: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -276.663273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.663273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.663273 (E_RNA) where: Base-Base interactions energy: -202.823 where: short stacking energy: -82.858 Base-Backbone interact. energy: -0.000 local terms energy: -73.839884 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -270.353558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.353558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.353558 (E_RNA) where: Base-Base interactions energy: -197.565 where: short stacking energy: -77.930 Base-Backbone interact. energy: -0.279 local terms energy: -72.509665 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -268.725327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.725327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.725327 (E_RNA) where: Base-Base interactions energy: -197.276 where: short stacking energy: -81.799 Base-Backbone interact. energy: -0.451 local terms energy: -70.998858 where: bonds (distance) C4'-P energy: -8.580 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -10.747 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -271.990410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.990410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.990410 (E_RNA) where: Base-Base interactions energy: -199.116 where: short stacking energy: -80.213 Base-Backbone interact. energy: -0.238 local terms energy: -73.404992 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -261.109173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.109173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.109173 (E_RNA) where: Base-Base interactions energy: -192.842 where: short stacking energy: -77.637 Base-Backbone interact. energy: -0.006 local terms energy: -68.261232 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -186.684263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.684263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.684263 (E_RNA) where: Base-Base interactions energy: -135.870 where: short stacking energy: -53.405 Base-Backbone interact. energy: -0.092 local terms energy: -50.722281 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -7.816 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -11.536 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -71.395990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.395990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.395990 (E_RNA) where: Base-Base interactions energy: -30.144 where: short stacking energy: -19.335 Base-Backbone interact. energy: 0.453 local terms energy: -42.244254 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -278.306100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.306100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.306100 (E_RNA) where: Base-Base interactions energy: -198.261 where: short stacking energy: -81.033 Base-Backbone interact. energy: -0.001 local terms energy: -80.085576 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -12.714 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: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -283.584208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.584208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.584208 (E_RNA) where: Base-Base interactions energy: -202.737 where: short stacking energy: -83.925 Base-Backbone interact. energy: -0.002 local terms energy: -80.845951 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -23.971 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -279.985007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.985007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.985007 (E_RNA) where: Base-Base interactions energy: -201.824 where: short stacking energy: -80.209 Base-Backbone interact. energy: -0.000 local terms energy: -78.160746 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -274.922382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.922382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.922382 (E_RNA) where: Base-Base interactions energy: -194.969 where: short stacking energy: -77.552 Base-Backbone interact. energy: -0.003 local terms energy: -80.432728 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -272.743214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.743214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.743214 (E_RNA) where: Base-Base interactions energy: -196.727 where: short stacking energy: -80.405 Base-Backbone interact. energy: -0.009 local terms energy: -76.275049 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -266.347497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.347497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.347497 (E_RNA) where: Base-Base interactions energy: -197.742 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.042 local terms energy: -68.563419 where: bonds (distance) C4'-P energy: -7.678 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -22.443 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: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -255.613447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.613447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.613447 (E_RNA) where: Base-Base interactions energy: -190.942 where: short stacking energy: -74.793 Base-Backbone interact. energy: -0.006 local terms energy: -64.983536 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -8.188 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -251.893918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.893918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.893918 (E_RNA) where: Base-Base interactions energy: -181.727 where: short stacking energy: -73.554 Base-Backbone interact. energy: -0.000 local terms energy: -70.166387 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -188.234422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.234422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.234422 (E_RNA) where: Base-Base interactions energy: -125.695 where: short stacking energy: -50.791 Base-Backbone interact. energy: -0.151 local terms energy: -63.019593 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -74.580716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.580716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.580716 (E_RNA) where: Base-Base interactions energy: -46.854 where: short stacking energy: -18.940 Base-Backbone interact. energy: 3.195 local terms energy: -32.493118 where: bonds (distance) C4'-P energy: -9.632 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -3.339 tors. eta vs tors. theta energy: 3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -280.673372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.673372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.673372 (E_RNA) where: Base-Base interactions energy: -204.453 where: short stacking energy: -83.706 Base-Backbone interact. energy: -0.000 local terms energy: -76.220168 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -20.885 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: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -280.373845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.373845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.373845 (E_RNA) where: Base-Base interactions energy: -202.653 where: short stacking energy: -83.519 Base-Backbone interact. energy: -0.001 local terms energy: -77.720242 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -276.372325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.372325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.372325 (E_RNA) where: Base-Base interactions energy: -196.322 where: short stacking energy: -82.727 Base-Backbone interact. energy: -0.000 local terms energy: -80.050137 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -21.753 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: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -268.523878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.523878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.523878 (E_RNA) where: Base-Base interactions energy: -198.332 where: short stacking energy: -80.969 Base-Backbone interact. energy: -0.000 local terms energy: -72.101899 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -273.475146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.475146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.475146 (E_RNA) where: Base-Base interactions energy: -198.562 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.279 local terms energy: -74.651596 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -264.030533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.030533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.030533 (E_RNA) where: Base-Base interactions energy: -195.664 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.217 local terms energy: -69.049279 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -10.744 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -268.396610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.396610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.396610 (E_RNA) where: Base-Base interactions energy: -194.582 where: short stacking energy: -79.583 Base-Backbone interact. energy: -0.082 local terms energy: -73.732513 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -10.563 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -261.235564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.235564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.235564 (E_RNA) where: Base-Base interactions energy: -187.693 where: short stacking energy: -79.604 Base-Backbone interact. energy: -0.597 local terms energy: -72.945203 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -207.506122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.506122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.506122 (E_RNA) where: Base-Base interactions energy: -149.567 where: short stacking energy: -62.835 Base-Backbone interact. energy: -1.370 local terms energy: -57.045615 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -10.766 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -74.026488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.026488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.026488 (E_RNA) where: Base-Base interactions energy: -37.279 where: short stacking energy: -13.921 Base-Backbone interact. energy: -0.150 local terms energy: -36.847012 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -278.554304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.554304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.554304 (E_RNA) where: Base-Base interactions energy: -199.147 where: short stacking energy: -76.321 Base-Backbone interact. energy: -0.003 local terms energy: -79.403946 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -22.860 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -279.556717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.556717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.556717 (E_RNA) where: Base-Base interactions energy: -200.161 where: short stacking energy: -81.231 Base-Backbone interact. energy: -0.000 local terms energy: -79.395073 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -269.492556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.492556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.492556 (E_RNA) where: Base-Base interactions energy: -188.291 where: short stacking energy: -78.489 Base-Backbone interact. energy: -0.041 local terms energy: -81.911912 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -271.451071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.451071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.451071 (E_RNA) where: Base-Base interactions energy: -198.917 where: short stacking energy: -81.641 Base-Backbone interact. energy: -0.000 local terms energy: -72.629288 where: bonds (distance) C4'-P energy: -8.852 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -271.258484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.258484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.258484 (E_RNA) where: Base-Base interactions energy: -190.860 where: short stacking energy: -80.084 Base-Backbone interact. energy: -0.148 local terms energy: -80.250335 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.098 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: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -274.157769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.157769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.157769 (E_RNA) where: Base-Base interactions energy: -198.612 where: short stacking energy: -79.086 Base-Backbone interact. energy: -0.000 local terms energy: -75.545083 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.038 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -264.742032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.742032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.742032 (E_RNA) where: Base-Base interactions energy: -193.379 where: short stacking energy: -74.140 Base-Backbone interact. energy: -0.071 local terms energy: -71.291817 where: bonds (distance) C4'-P energy: -5.558 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -252.976341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.976341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.976341 (E_RNA) where: Base-Base interactions energy: -190.812 where: short stacking energy: -79.666 Base-Backbone interact. energy: -0.474 local terms energy: -61.690085 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -8.381 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -8.904 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -208.434080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.434080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.434080 (E_RNA) where: Base-Base interactions energy: -146.159 where: short stacking energy: -55.835 Base-Backbone interact. energy: -0.634 local terms energy: -61.939248 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -8.524 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -13.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -69.862840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.862840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.862840 (E_RNA) where: Base-Base interactions energy: -28.140 where: short stacking energy: -28.140 Base-Backbone interact. energy: 0.221 local terms energy: -41.999922 where: bonds (distance) C4'-P energy: -3.066 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -282.103001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.103001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.103001 (E_RNA) where: Base-Base interactions energy: -197.614 where: short stacking energy: -81.177 Base-Backbone interact. energy: -0.789 local terms energy: -83.700496 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -279.079652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.079652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.079652 (E_RNA) where: Base-Base interactions energy: -195.921 where: short stacking energy: -81.676 Base-Backbone interact. energy: -0.290 local terms energy: -83.784950 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -279.572209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.572209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.572209 (E_RNA) where: Base-Base interactions energy: -201.016 where: short stacking energy: -79.930 Base-Backbone interact. energy: -0.000 local terms energy: -78.555927 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -273.216814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.216814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.216814 (E_RNA) where: Base-Base interactions energy: -193.745 where: short stacking energy: -80.054 Base-Backbone interact. energy: -0.009 local terms energy: -79.463276 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -273.814066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.814066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.814066 (E_RNA) where: Base-Base interactions energy: -196.416 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.000 local terms energy: -77.398104 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -266.879224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.879224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.879224 (E_RNA) where: Base-Base interactions energy: -187.863 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.000 local terms energy: -79.015940 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -262.070287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.070287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.070287 (E_RNA) where: Base-Base interactions energy: -191.935 where: short stacking energy: -77.041 Base-Backbone interact. energy: -0.696 local terms energy: -69.982314 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -11.044 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: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -254.291990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.291990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.291990 (E_RNA) where: Base-Base interactions energy: -186.867 where: short stacking energy: -75.482 Base-Backbone interact. energy: -0.588 local terms energy: -66.836680 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -194.491005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.491005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.491005 (E_RNA) where: Base-Base interactions energy: -126.716 where: short stacking energy: -56.741 Base-Backbone interact. energy: -1.067 local terms energy: -67.839088 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -86.035876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.035876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.035876 (E_RNA) where: Base-Base interactions energy: -44.355 where: short stacking energy: -24.875 Base-Backbone interact. energy: -0.079 local terms energy: -42.000371 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -11.006 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -281.290928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.290928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.290928 (E_RNA) where: Base-Base interactions energy: -201.677 where: short stacking energy: -82.776 Base-Backbone interact. energy: -0.280 local terms energy: -80.239039 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -278.729605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.729605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.729605 (E_RNA) where: Base-Base interactions energy: -203.374 where: short stacking energy: -81.756 Base-Backbone interact. energy: -0.001 local terms energy: -75.354592 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -274.898195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.898195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.898195 (E_RNA) where: Base-Base interactions energy: -200.986 where: short stacking energy: -80.884 Base-Backbone interact. energy: -0.001 local terms energy: -73.911992 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -277.885119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.885119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.885119 (E_RNA) where: Base-Base interactions energy: -199.531 where: short stacking energy: -79.408 Base-Backbone interact. energy: -0.000 local terms energy: -78.782903 where: bonds (distance) C4'-P energy: -10.763 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -270.006056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.006056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.006056 (E_RNA) where: Base-Base interactions energy: -193.774 where: short stacking energy: -79.782 Base-Backbone interact. energy: -0.122 local terms energy: -76.109521 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -266.648710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.648710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.648710 (E_RNA) where: Base-Base interactions energy: -198.120 where: short stacking energy: -80.909 Base-Backbone interact. energy: -0.000 local terms energy: -68.748646 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -11.195 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -270.416681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.416681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.416681 (E_RNA) where: Base-Base interactions energy: -195.521 where: short stacking energy: -78.957 Base-Backbone interact. energy: -0.000 local terms energy: -75.144135 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -10.790 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: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -259.124070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.124070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.124070 (E_RNA) where: Base-Base interactions energy: -189.416 where: short stacking energy: -78.806 Base-Backbone interact. energy: -0.786 local terms energy: -70.298649 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -199.586114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.586114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.586114 (E_RNA) where: Base-Base interactions energy: -137.293 where: short stacking energy: -49.620 Base-Backbone interact. energy: -0.354 local terms energy: -61.939116 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -114.990339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.990339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.990339 (E_RNA) where: Base-Base interactions energy: -58.701 where: short stacking energy: -22.285 Base-Backbone interact. energy: -0.099 local terms energy: -56.190387 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -278.670100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.670100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.670100 (E_RNA) where: Base-Base interactions energy: -200.480 where: short stacking energy: -83.489 Base-Backbone interact. energy: -0.357 local terms energy: -79.951979 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -284.609979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.609979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.609979 (E_RNA) where: Base-Base interactions energy: -205.325 where: short stacking energy: -84.821 Base-Backbone interact. energy: -0.001 local terms energy: -79.284295 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -22.661 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: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -277.401703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.401703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.401703 (E_RNA) where: Base-Base interactions energy: -201.434 where: short stacking energy: -82.452 Base-Backbone interact. energy: -0.001 local terms energy: -75.966916 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -280.539993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.539993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.539993 (E_RNA) where: Base-Base interactions energy: -197.610 where: short stacking energy: -80.591 Base-Backbone interact. energy: -0.123 local terms energy: -82.806700 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -14.358 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -273.132285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.132285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.132285 (E_RNA) where: Base-Base interactions energy: -202.148 where: short stacking energy: -82.404 Base-Backbone interact. energy: -0.001 local terms energy: -72.455926 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -10.377 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: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -268.353338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.353338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.353338 (E_RNA) where: Base-Base interactions energy: -198.472 where: short stacking energy: -81.618 Base-Backbone interact. energy: -0.581 local terms energy: -70.408647 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -263.827899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.827899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.827899 (E_RNA) where: Base-Base interactions energy: -190.554 where: short stacking energy: -75.701 Base-Backbone interact. energy: -0.000 local terms energy: -73.273250 where: bonds (distance) C4'-P energy: -10.668 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -256.029377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.029377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.029377 (E_RNA) where: Base-Base interactions energy: -183.904 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.000 local terms energy: -72.125019 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -179.344219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.344219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.344219 (E_RNA) where: Base-Base interactions energy: -117.354 where: short stacking energy: -53.394 Base-Backbone interact. energy: -0.792 local terms energy: -63.832335 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -121.155396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.155396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.155396 (E_RNA) where: Base-Base interactions energy: -74.039 where: short stacking energy: -36.638 Base-Backbone interact. energy: -0.684 local terms energy: -46.710626 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -10.240 flat angles P-C4'-P energy: -4.643 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -288.367752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.367752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.367752 (E_RNA) where: Base-Base interactions energy: -207.466 where: short stacking energy: -84.804 Base-Backbone interact. energy: -0.000 local terms energy: -81.361295 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -276.985580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.985580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.985580 (E_RNA) where: Base-Base interactions energy: -195.946 where: short stacking energy: -80.068 Base-Backbone interact. energy: -0.001 local terms energy: -82.075436 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -276.001500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.001500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.001500 (E_RNA) where: Base-Base interactions energy: -198.033 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.414 local terms energy: -77.555023 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -22.591 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -270.144306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.144306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.144306 (E_RNA) where: Base-Base interactions energy: -186.866 where: short stacking energy: -71.689 Base-Backbone interact. energy: -0.000 local terms energy: -83.279040 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -269.617549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.617549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.617549 (E_RNA) where: Base-Base interactions energy: -199.288 where: short stacking energy: -80.691 Base-Backbone interact. energy: -0.000 local terms energy: -70.329653 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -274.523998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.523998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.523998 (E_RNA) where: Base-Base interactions energy: -197.813 where: short stacking energy: -82.151 Base-Backbone interact. energy: -0.000 local terms energy: -76.839598 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -267.777836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.777836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.777836 (E_RNA) where: Base-Base interactions energy: -196.062 where: short stacking energy: -80.715 Base-Backbone interact. energy: -0.000 local terms energy: -71.740212 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -263.241866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.241866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.241866 (E_RNA) where: Base-Base interactions energy: -188.082 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.001 local terms energy: -76.508770 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -194.671865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.671865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.671865 (E_RNA) where: Base-Base interactions energy: -142.425 where: short stacking energy: -54.275 Base-Backbone interact. energy: -0.114 local terms energy: -52.132958 where: bonds (distance) C4'-P energy: -9.677 bonds (distance) P-C4' energy: -10.056 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -78.136214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.136214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.136214 (E_RNA) where: Base-Base interactions energy: -37.726 where: short stacking energy: -25.281 Base-Backbone interact. energy: -0.218 local terms energy: -41.359768 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -8.488 flat angles P-C4'-P energy: -1.955 tors. eta vs tors. theta energy: -0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -282.824923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.824923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.824923 (E_RNA) where: Base-Base interactions energy: -202.818 where: short stacking energy: -82.679 Base-Backbone interact. energy: -0.295 local terms energy: -79.711093 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -279.052146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.052146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.052146 (E_RNA) where: Base-Base interactions energy: -199.686 where: short stacking energy: -77.472 Base-Backbone interact. energy: -0.002 local terms energy: -79.364220 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -272.845565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.845565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.845565 (E_RNA) where: Base-Base interactions energy: -196.682 where: short stacking energy: -80.579 Base-Backbone interact. energy: -0.011 local terms energy: -76.415664 where: bonds (distance) C4'-P energy: -11.037 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -268.788468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.788468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.788468 (E_RNA) where: Base-Base interactions energy: -194.769 where: short stacking energy: -82.424 Base-Backbone interact. energy: -0.000 local terms energy: -74.699805 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -10.512 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: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -268.988765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.988765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.988765 (E_RNA) where: Base-Base interactions energy: -194.043 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.000 local terms energy: -74.945281 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -257.142163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.142163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.142163 (E_RNA) where: Base-Base interactions energy: -185.674 where: short stacking energy: -73.997 Base-Backbone interact. energy: -0.000 local terms energy: -71.736867 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -258.112251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.112251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.112251 (E_RNA) where: Base-Base interactions energy: -190.320 where: short stacking energy: -78.909 Base-Backbone interact. energy: -0.400 local terms energy: -67.679400 where: bonds (distance) C4'-P energy: -10.018 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -256.364524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.364524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.364524 (E_RNA) where: Base-Base interactions energy: -188.139 where: short stacking energy: -78.525 Base-Backbone interact. energy: -0.004 local terms energy: -70.054786 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -164.410078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.410078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.410078 (E_RNA) where: Base-Base interactions energy: -110.762 where: short stacking energy: -36.495 Base-Backbone interact. energy: -0.164 local terms energy: -53.483517 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -9.188 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -70.021816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.021816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.021816 (E_RNA) where: Base-Base interactions energy: -30.785 where: short stacking energy: -10.674 Base-Backbone interact. energy: -0.447 local terms energy: -42.008889 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: 2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -281.391262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.391262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.391262 (E_RNA) where: Base-Base interactions energy: -197.567 where: short stacking energy: -81.719 Base-Backbone interact. energy: -0.008 local terms energy: -83.816281 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -279.602441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.602441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.602441 (E_RNA) where: Base-Base interactions energy: -198.863 where: short stacking energy: -80.705 Base-Backbone interact. energy: -0.394 local terms energy: -80.890961 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -282.267669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.267669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.267669 (E_RNA) where: Base-Base interactions energy: -200.716 where: short stacking energy: -83.157 Base-Backbone interact. energy: -0.574 local terms energy: -81.080875 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -11.371 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: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -263.748803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.748803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.748803 (E_RNA) where: Base-Base interactions energy: -189.505 where: short stacking energy: -74.533 Base-Backbone interact. energy: -0.001 local terms energy: -74.291951 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -278.351994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.351994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.351994 (E_RNA) where: Base-Base interactions energy: -194.625 where: short stacking energy: -80.721 Base-Backbone interact. energy: -0.365 local terms energy: -83.362170 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -264.636239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.636239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.636239 (E_RNA) where: Base-Base interactions energy: -198.422 where: short stacking energy: -76.741 Base-Backbone interact. energy: -0.412 local terms energy: -65.940464 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -260.873071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.873071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.873071 (E_RNA) where: Base-Base interactions energy: -189.192 where: short stacking energy: -79.004 Base-Backbone interact. energy: -0.000 local terms energy: -72.009941 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -265.818083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.818083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.818083 (E_RNA) where: Base-Base interactions energy: -195.642 where: short stacking energy: -78.109 Base-Backbone interact. energy: -0.591 local terms energy: -70.970282 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -177.044028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.044028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.044028 (E_RNA) where: Base-Base interactions energy: -124.150 where: short stacking energy: -48.988 Base-Backbone interact. energy: -0.111 local terms energy: -52.783643 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -9.917 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -14.733 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: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -71.765255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.765255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.765255 (E_RNA) where: Base-Base interactions energy: -30.637 where: short stacking energy: -21.944 Base-Backbone interact. energy: -1.069 local terms energy: -40.058971 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -9.504 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -10.507 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -284.648026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.648026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.648026 (E_RNA) where: Base-Base interactions energy: -210.703 where: short stacking energy: -84.205 Base-Backbone interact. energy: -0.000 local terms energy: -76.729065 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -280.117303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.117303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.117303 (E_RNA) where: Base-Base interactions energy: -199.955 where: short stacking energy: -80.763 Base-Backbone interact. energy: -0.001 local terms energy: -80.161059 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -280.255352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.255352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.255352 (E_RNA) where: Base-Base interactions energy: -199.187 where: short stacking energy: -81.715 Base-Backbone interact. energy: -0.000 local terms energy: -81.388837 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -270.192723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.192723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.192723 (E_RNA) where: Base-Base interactions energy: -195.087 where: short stacking energy: -79.189 Base-Backbone interact. energy: -0.000 local terms energy: -75.462727 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -255.144758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.144758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.144758 (E_RNA) where: Base-Base interactions energy: -186.856 where: short stacking energy: -75.396 Base-Backbone interact. energy: -0.590 local terms energy: -68.382456 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -10.339 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: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -266.734442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.734442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.734442 (E_RNA) where: Base-Base interactions energy: -197.459 where: short stacking energy: -81.103 Base-Backbone interact. energy: -0.280 local terms energy: -69.454716 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -10.200 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: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -265.058131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.058131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.058131 (E_RNA) where: Base-Base interactions energy: -192.496 where: short stacking energy: -78.032 Base-Backbone interact. energy: 0.108 local terms energy: -73.403212 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -8.621 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: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -259.418369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.418369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.418369 (E_RNA) where: Base-Base interactions energy: -186.131 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.011 local terms energy: -74.434449 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -160.486382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.486382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.486382 (E_RNA) where: Base-Base interactions energy: -117.552 where: short stacking energy: -41.899 Base-Backbone interact. energy: -0.458 local terms energy: -43.511808 where: bonds (distance) C4'-P energy: -7.823 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: 1.236 tors. eta vs tors. theta energy: -8.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -80.362673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.362673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.362673 (E_RNA) where: Base-Base interactions energy: -32.458 where: short stacking energy: -17.593 Base-Backbone interact. energy: -0.990 local terms energy: -47.235216 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -9.837 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -286.281405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.281405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.281405 (E_RNA) where: Base-Base interactions energy: -204.185 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.000 local terms energy: -82.910663 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -279.465085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.465085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.465085 (E_RNA) where: Base-Base interactions energy: -200.032 where: short stacking energy: -82.582 Base-Backbone interact. energy: -0.574 local terms energy: -79.051994 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -273.926234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.926234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.926234 (E_RNA) where: Base-Base interactions energy: -194.026 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.631 local terms energy: -79.270161 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -271.676870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.676870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.676870 (E_RNA) where: Base-Base interactions energy: -193.975 where: short stacking energy: -73.456 Base-Backbone interact. energy: -0.001 local terms energy: -77.700538 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -23.995 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -263.187733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.187733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.187733 (E_RNA) where: Base-Base interactions energy: -190.533 where: short stacking energy: -78.481 Base-Backbone interact. energy: -0.239 local terms energy: -72.416356 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -267.915769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.915769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.915769 (E_RNA) where: Base-Base interactions energy: -191.898 where: short stacking energy: -77.184 Base-Backbone interact. energy: -0.279 local terms energy: -75.738793 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -8.426 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: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -264.274524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.274524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.274524 (E_RNA) where: Base-Base interactions energy: -188.759 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.630 local terms energy: -76.823285 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -268.267011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.267011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.267011 (E_RNA) where: Base-Base interactions energy: -193.447 where: short stacking energy: -81.406 Base-Backbone interact. energy: -0.000 local terms energy: -75.385234 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -166.795405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.795405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.795405 (E_RNA) where: Base-Base interactions energy: -110.825 where: short stacking energy: -49.247 Base-Backbone interact. energy: -0.098 local terms energy: -56.315038 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -9.613 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -81.152732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.152732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.152732 (E_RNA) where: Base-Base interactions energy: -31.483 where: short stacking energy: -30.410 Base-Backbone interact. energy: -0.097 local terms energy: -49.911773 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -9.730 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -284.590288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.590288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.590288 (E_RNA) where: Base-Base interactions energy: -205.978 where: short stacking energy: -85.259 Base-Backbone interact. energy: -0.000 local terms energy: -79.010324 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -277.923604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.923604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.923604 (E_RNA) where: Base-Base interactions energy: -204.239 where: short stacking energy: -82.551 Base-Backbone interact. energy: -0.000 local terms energy: -73.684111 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -275.071478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.071478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.071478 (E_RNA) where: Base-Base interactions energy: -196.916 where: short stacking energy: -79.234 Base-Backbone interact. energy: -0.043 local terms energy: -78.312977 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -271.711529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.711529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.711529 (E_RNA) where: Base-Base interactions energy: -195.839 where: short stacking energy: -82.389 Base-Backbone interact. energy: -0.000 local terms energy: -76.572603 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -265.769057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.769057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.769057 (E_RNA) where: Base-Base interactions energy: -193.530 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.000 local terms energy: -72.238763 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -266.057550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.057550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.057550 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -80.719 Base-Backbone interact. energy: -0.242 local terms energy: -65.698510 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -262.372526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.372526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.372526 (E_RNA) where: Base-Base interactions energy: -181.491 where: short stacking energy: -74.400 Base-Backbone interact. energy: -0.335 local terms energy: -80.809494 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -250.339358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.339358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.339358 (E_RNA) where: Base-Base interactions energy: -185.244 where: short stacking energy: -65.583 Base-Backbone interact. energy: 0.272 local terms energy: -65.367749 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -168.354071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.354071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.354071 (E_RNA) where: Base-Base interactions energy: -109.380 where: short stacking energy: -52.926 Base-Backbone interact. energy: 0.022 local terms energy: -58.995664 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -82.514106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.514106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.514106 (E_RNA) where: Base-Base interactions energy: -36.884 where: short stacking energy: -34.672 Base-Backbone interact. energy: 0.173 local terms energy: -45.802225 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -9.183 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: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -282.040727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.040727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.040727 (E_RNA) where: Base-Base interactions energy: -202.597 where: short stacking energy: -82.811 Base-Backbone interact. energy: -0.238 local terms energy: -79.205130 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -278.914976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.914976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.914976 (E_RNA) where: Base-Base interactions energy: -196.928 where: short stacking energy: -80.699 Base-Backbone interact. energy: -0.001 local terms energy: -82.690627 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -273.497606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.497606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.497606 (E_RNA) where: Base-Base interactions energy: -193.376 where: short stacking energy: -78.696 Base-Backbone interact. energy: -0.005 local terms energy: -80.116776 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -22.530 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: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -270.983190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.983190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.983190 (E_RNA) where: Base-Base interactions energy: -197.500 where: short stacking energy: -80.032 Base-Backbone interact. energy: -0.000 local terms energy: -73.483367 where: bonds (distance) C4'-P energy: -8.953 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -20.424 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -269.705524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.705524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.705524 (E_RNA) where: Base-Base interactions energy: -197.377 where: short stacking energy: -77.956 Base-Backbone interact. energy: -0.041 local terms energy: -73.230224 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -267.190806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.190806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.190806 (E_RNA) where: Base-Base interactions energy: -194.005 where: short stacking energy: -76.996 Base-Backbone interact. energy: -0.239 local terms energy: -72.947433 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -253.518600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.518600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.518600 (E_RNA) where: Base-Base interactions energy: -181.574 where: short stacking energy: -64.060 Base-Backbone interact. energy: -0.103 local terms energy: -72.831041 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -11.990 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: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -252.208082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.208082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.208082 (E_RNA) where: Base-Base interactions energy: -180.467 where: short stacking energy: -73.361 Base-Backbone interact. energy: -0.042 local terms energy: -71.771831 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -10.500 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -77.028412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.028412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.028412 (E_RNA) where: Base-Base interactions energy: -34.551 where: short stacking energy: -22.772 Base-Backbone interact. energy: -0.254 local terms energy: -42.223624 where: bonds (distance) C4'-P energy: -7.140 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -166.178971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.178971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.178971 (E_RNA) where: Base-Base interactions energy: -108.078 where: short stacking energy: -46.565 Base-Backbone interact. energy: -0.033 local terms energy: -59.470532 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -10.764 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: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -282.002643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.002643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.002643 (E_RNA) where: Base-Base interactions energy: -203.511 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.003 local terms energy: -78.895898 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -282.097553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.097553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.097553 (E_RNA) where: Base-Base interactions energy: -200.426 where: short stacking energy: -84.966 Base-Backbone interact. energy: -0.001 local terms energy: -81.671125 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -23.808 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: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -274.204033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.204033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.204033 (E_RNA) where: Base-Base interactions energy: -194.215 where: short stacking energy: -78.893 Base-Backbone interact. energy: -0.000 local terms energy: -80.573460 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -12.984 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: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -272.624664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.624664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.624664 (E_RNA) where: Base-Base interactions energy: -194.350 where: short stacking energy: -78.361 Base-Backbone interact. energy: -0.412 local terms energy: -78.369655 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -266.851509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.851509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.851509 (E_RNA) where: Base-Base interactions energy: -194.183 where: short stacking energy: -76.615 Base-Backbone interact. energy: -0.168 local terms energy: -72.500565 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -265.658805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.658805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.658805 (E_RNA) where: Base-Base interactions energy: -195.059 where: short stacking energy: -69.063 Base-Backbone interact. energy: -0.081 local terms energy: -70.518757 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -9.921 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -265.461921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.461921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.461921 (E_RNA) where: Base-Base interactions energy: -198.036 where: short stacking energy: -81.335 Base-Backbone interact. energy: -0.001 local terms energy: -67.460308 where: bonds (distance) C4'-P energy: -8.345 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -256.419012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.419012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.419012 (E_RNA) where: Base-Base interactions energy: -188.981 where: short stacking energy: -75.240 Base-Backbone interact. energy: -0.006 local terms energy: -68.283599 where: bonds (distance) C4'-P energy: -6.810 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -79.052351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.052351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.052351 (E_RNA) where: Base-Base interactions energy: -40.119 where: short stacking energy: -21.081 Base-Backbone interact. energy: -0.264 local terms energy: -38.669417 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -5.569 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: 1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -180.417732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.417732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.417732 (E_RNA) where: Base-Base interactions energy: -123.674 where: short stacking energy: -54.438 Base-Backbone interact. energy: -0.019 local terms energy: -56.999610 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -281.020535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.020535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.020535 (E_RNA) where: Base-Base interactions energy: -201.255 where: short stacking energy: -82.195 Base-Backbone interact. energy: -0.002 local terms energy: -79.762947 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -22.821 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: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -279.202847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.202847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.202847 (E_RNA) where: Base-Base interactions energy: -197.352 where: short stacking energy: -80.932 Base-Backbone interact. energy: -0.616 local terms energy: -81.771795 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -272.558924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.558924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.558924 (E_RNA) where: Base-Base interactions energy: -198.525 where: short stacking energy: -80.466 Base-Backbone interact. energy: -0.157 local terms energy: -73.877233 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -273.045044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.045044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.045044 (E_RNA) where: Base-Base interactions energy: -194.747 where: short stacking energy: -78.782 Base-Backbone interact. energy: -0.165 local terms energy: -78.246100 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -275.616410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.616410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.616410 (E_RNA) where: Base-Base interactions energy: -196.505 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.122 local terms energy: -78.989590 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -261.278269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.278269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.278269 (E_RNA) where: Base-Base interactions energy: -198.525 where: short stacking energy: -70.642 Base-Backbone interact. energy: -0.028 local terms energy: -62.725637 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -272.539305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.539305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.539305 (E_RNA) where: Base-Base interactions energy: -197.563 where: short stacking energy: -79.062 Base-Backbone interact. energy: -0.041 local terms energy: -74.935293 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -21.484 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: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -252.887100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.887100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.887100 (E_RNA) where: Base-Base interactions energy: -186.101 where: short stacking energy: -74.509 Base-Backbone interact. energy: -0.007 local terms energy: -66.779273 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -197.374150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.374150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.374150 (E_RNA) where: Base-Base interactions energy: -147.911 where: short stacking energy: -46.087 Base-Backbone interact. energy: -0.297 local terms energy: -49.165571 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -7.699 flat angles P-C4'-P energy: -10.252 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -86.564680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.564680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.564680 (E_RNA) where: Base-Base interactions energy: -49.433 where: short stacking energy: -26.062 Base-Backbone interact. energy: -0.452 local terms energy: -36.777557 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -7.874 flat angles C4'-P-C4' energy: -6.723 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -280.207680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.207680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.207680 (E_RNA) where: Base-Base interactions energy: -202.416 where: short stacking energy: -84.278 Base-Backbone interact. energy: -0.000 local terms energy: -77.791317 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -277.548537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.548537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.548537 (E_RNA) where: Base-Base interactions energy: -200.794 where: short stacking energy: -80.915 Base-Backbone interact. energy: -0.000 local terms energy: -76.754595 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -18.951 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: 435 Temperature: 1.000000 Total energy: -275.929952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.929952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.929952 (E_RNA) where: Base-Base interactions energy: -196.093 where: short stacking energy: -78.722 Base-Backbone interact. energy: -0.000 local terms energy: -80.146771 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -273.576508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.576508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.576508 (E_RNA) where: Base-Base interactions energy: -195.031 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.000 local terms energy: -78.545421 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -265.085016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.085016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.085016 (E_RNA) where: Base-Base interactions energy: -193.085 where: short stacking energy: -79.525 Base-Backbone interact. energy: -0.001 local terms energy: -73.165297 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -262.829296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.829296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.829296 (E_RNA) where: Base-Base interactions energy: -192.507 where: short stacking energy: -75.044 Base-Backbone interact. energy: -0.157 local terms energy: -70.939121 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -259.337102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.337102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.337102 (E_RNA) where: Base-Base interactions energy: -188.428 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.037 local terms energy: -70.871354 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -258.424301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.424301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.424301 (E_RNA) where: Base-Base interactions energy: -185.305 where: short stacking energy: -75.970 Base-Backbone interact. energy: -0.000 local terms energy: -73.118912 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -202.846390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.846390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.846390 (E_RNA) where: Base-Base interactions energy: -141.652 where: short stacking energy: -48.900 Base-Backbone interact. energy: -0.069 local terms energy: -61.125046 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -9.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -98.649385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.649385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.649385 (E_RNA) where: Base-Base interactions energy: -51.946 where: short stacking energy: -31.696 Base-Backbone interact. energy: -0.421 local terms energy: -46.282069 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -8.949 flat angles P-C4'-P energy: -0.579 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -282.453956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.453956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.453956 (E_RNA) where: Base-Base interactions energy: -199.616 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.000 local terms energy: -82.837155 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -282.948021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.948021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.948021 (E_RNA) where: Base-Base interactions energy: -200.811 where: short stacking energy: -80.640 Base-Backbone interact. energy: -0.000 local terms energy: -82.137075 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -22.910 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: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -276.988110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.988110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.988110 (E_RNA) where: Base-Base interactions energy: -199.208 where: short stacking energy: -80.108 Base-Backbone interact. energy: -0.001 local terms energy: -77.779744 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -21.855 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: 436 Temperature: 1.050000 Total energy: -276.963740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.963740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.963740 (E_RNA) where: Base-Base interactions energy: -200.077 where: short stacking energy: -76.449 Base-Backbone interact. energy: -0.001 local terms energy: -76.886204 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -269.252241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.252241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.252241 (E_RNA) where: Base-Base interactions energy: -198.761 where: short stacking energy: -80.254 Base-Backbone interact. energy: -0.122 local terms energy: -71.984143 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -268.861003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.861003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.861003 (E_RNA) where: Base-Base interactions energy: -194.656 where: short stacking energy: -78.883 Base-Backbone interact. energy: -0.000 local terms energy: -74.792755 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -266.295626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.295626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.295626 (E_RNA) where: Base-Base interactions energy: -191.479 where: short stacking energy: -78.676 Base-Backbone interact. energy: -0.000 local terms energy: -75.447173 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -241.997390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.997390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.997390 (E_RNA) where: Base-Base interactions energy: -177.613 where: short stacking energy: -67.156 Base-Backbone interact. energy: -0.245 local terms energy: -64.140089 where: bonds (distance) C4'-P energy: -7.042 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -16.028 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: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -214.322680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.322680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.322680 (E_RNA) where: Base-Base interactions energy: -151.501 where: short stacking energy: -62.725 Base-Backbone interact. energy: -0.067 local terms energy: -62.754785 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -14.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -67.487185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.487185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.487185 (E_RNA) where: Base-Base interactions energy: -22.023 where: short stacking energy: -18.120 Base-Backbone interact. energy: -0.112 local terms energy: -46.087738 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -281.018886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.018886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.018886 (E_RNA) where: Base-Base interactions energy: -200.057 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.172 local terms energy: -80.790244 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -282.414602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.414602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.414602 (E_RNA) where: Base-Base interactions energy: -202.759 where: short stacking energy: -82.911 Base-Backbone interact. energy: -0.000 local terms energy: -79.655276 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -276.513550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.513550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.513550 (E_RNA) where: Base-Base interactions energy: -200.774 where: short stacking energy: -79.021 Base-Backbone interact. energy: -0.279 local terms energy: -75.460370 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -271.110774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.110774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.110774 (E_RNA) where: Base-Base interactions energy: -194.259 where: short stacking energy: -80.294 Base-Backbone interact. energy: -0.000 local terms energy: -78.331812 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -273.195586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.195586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.195586 (E_RNA) where: Base-Base interactions energy: -193.634 where: short stacking energy: -77.540 Base-Backbone interact. energy: -0.591 local terms energy: -78.970856 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -12.186 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: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -269.424238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.424238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.424238 (E_RNA) where: Base-Base interactions energy: -191.079 where: short stacking energy: -76.306 Base-Backbone interact. energy: -0.216 local terms energy: -78.129856 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -9.849 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: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -262.119063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.119063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.119063 (E_RNA) where: Base-Base interactions energy: -188.493 where: short stacking energy: -78.304 Base-Backbone interact. energy: -0.279 local terms energy: -76.266133 where: bonds (distance) C4'-P energy: -5.000 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.919 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -264.236889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.236889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.236889 (E_RNA) where: Base-Base interactions energy: -191.259 where: short stacking energy: -82.053 Base-Backbone interact. energy: -0.060 local terms energy: -72.918215 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -22.089 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: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -259.198137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.198137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.198137 (E_RNA) where: Base-Base interactions energy: -183.027 where: short stacking energy: -72.970 Base-Backbone interact. energy: -0.725 local terms energy: -75.445809 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -86.647922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.647922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.647922 (E_RNA) where: Base-Base interactions energy: -46.098 where: short stacking energy: -27.232 Base-Backbone interact. energy: -0.275 local terms energy: -40.724574 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: 1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -278.901077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.901077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.901077 (E_RNA) where: Base-Base interactions energy: -202.498 where: short stacking energy: -80.906 Base-Backbone interact. energy: -0.001 local terms energy: -76.747408 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -11.876 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: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -283.090395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.090395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.090395 (E_RNA) where: Base-Base interactions energy: -203.934 where: short stacking energy: -84.088 Base-Backbone interact. energy: -0.156 local terms energy: -79.000403 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -281.770897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.770897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.770897 (E_RNA) where: Base-Base interactions energy: -202.549 where: short stacking energy: -83.803 Base-Backbone interact. energy: -0.671 local terms energy: -79.037306 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -269.848390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.848390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.848390 (E_RNA) where: Base-Base interactions energy: -195.647 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.003 local terms energy: -74.895820 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -266.354125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.354125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.354125 (E_RNA) where: Base-Base interactions energy: -192.339 where: short stacking energy: -76.144 Base-Backbone interact. energy: -0.000 local terms energy: -74.015326 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -10.534 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -21.014 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: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -263.121017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.121017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.121017 (E_RNA) where: Base-Base interactions energy: -189.737 where: short stacking energy: -78.566 Base-Backbone interact. energy: -0.001 local terms energy: -73.383616 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -9.276 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -21.784 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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -262.790382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.790382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.790382 (E_RNA) where: Base-Base interactions energy: -191.360 where: short stacking energy: -78.497 Base-Backbone interact. energy: -0.000 local terms energy: -71.430287 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -253.739816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.739816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.739816 (E_RNA) where: Base-Base interactions energy: -188.862 where: short stacking energy: -72.009 Base-Backbone interact. energy: -0.657 local terms energy: -66.105749 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -8.289 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -22.555 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -261.825450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.825450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.825450 (E_RNA) where: Base-Base interactions energy: -192.083 where: short stacking energy: -79.531 Base-Backbone interact. energy: -0.000 local terms energy: -69.741599 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -96.244991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.244991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.244991 (E_RNA) where: Base-Base interactions energy: -52.727 where: short stacking energy: -26.608 Base-Backbone interact. energy: -1.605 local terms energy: -42.150466 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -4.672 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: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -283.285875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.285875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.285875 (E_RNA) where: Base-Base interactions energy: -205.103 where: short stacking energy: -86.199 Base-Backbone interact. energy: -0.001 local terms energy: -78.317999 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -277.995797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.995797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.995797 (E_RNA) where: Base-Base interactions energy: -199.639 where: short stacking energy: -81.984 Base-Backbone interact. energy: -0.000 local terms energy: -78.356821 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -275.447187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.447187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.447187 (E_RNA) where: Base-Base interactions energy: -197.173 where: short stacking energy: -77.393 Base-Backbone interact. energy: -0.316 local terms energy: -77.958760 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -11.870 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -271.329300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.329300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.329300 (E_RNA) where: Base-Base interactions energy: -198.835 where: short stacking energy: -80.919 Base-Backbone interact. energy: -0.041 local terms energy: -73.015509 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -261.575950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.575950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.575950 (E_RNA) where: Base-Base interactions energy: -185.565 where: short stacking energy: -72.877 Base-Backbone interact. energy: -0.000 local terms energy: -76.011145 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -258.169252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.169252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.169252 (E_RNA) where: Base-Base interactions energy: -193.592 where: short stacking energy: -68.645 Base-Backbone interact. energy: -0.040 local terms energy: -64.537246 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -267.325058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.325058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.325058 (E_RNA) where: Base-Base interactions energy: -194.918 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.000 local terms energy: -74.711800 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -258.559565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.559565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.559565 (E_RNA) where: Base-Base interactions energy: -191.582 where: short stacking energy: -77.449 Base-Backbone interact. energy: 0.542 local terms energy: -67.519460 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -21.293 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -260.075748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.075748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.075748 (E_RNA) where: Base-Base interactions energy: -186.090 where: short stacking energy: -76.810 Base-Backbone interact. energy: -0.339 local terms energy: -74.134696 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -81.982295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.982295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.982295 (E_RNA) where: Base-Base interactions energy: -46.814 where: short stacking energy: -34.248 Base-Backbone interact. energy: 0.341 local terms energy: -36.670413 where: bonds (distance) C4'-P energy: -8.567 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -2.389 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -285.148392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.148392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.148392 (E_RNA) where: Base-Base interactions energy: -205.700 where: short stacking energy: -86.030 Base-Backbone interact. energy: -0.041 local terms energy: -79.407025 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -276.967802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.967802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.967802 (E_RNA) where: Base-Base interactions energy: -204.501 where: short stacking energy: -84.461 Base-Backbone interact. energy: -0.002 local terms energy: -72.490537 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -279.915693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.915693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.915693 (E_RNA) where: Base-Base interactions energy: -203.005 where: short stacking energy: -82.397 Base-Backbone interact. energy: -0.000 local terms energy: -76.910208 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -23.290 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: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -265.780458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.780458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.780458 (E_RNA) where: Base-Base interactions energy: -193.931 where: short stacking energy: -79.093 Base-Backbone interact. energy: -0.076 local terms energy: -71.773972 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -258.080058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.080058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.080058 (E_RNA) where: Base-Base interactions energy: -184.980 where: short stacking energy: -66.242 Base-Backbone interact. energy: -0.076 local terms energy: -73.771349 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -269.809826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.809826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.809826 (E_RNA) where: Base-Base interactions energy: -195.761 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.002 local terms energy: -74.046677 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -259.247479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.247479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.247479 (E_RNA) where: Base-Base interactions energy: -192.193 where: short stacking energy: -78.177 Base-Backbone interact. energy: -0.575 local terms energy: -68.379606 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -249.522029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.522029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.522029 (E_RNA) where: Base-Base interactions energy: -182.405 where: short stacking energy: -74.328 Base-Backbone interact. energy: -0.001 local terms energy: -67.115921 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -266.981422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.981422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.981422 (E_RNA) where: Base-Base interactions energy: -194.907 where: short stacking energy: -80.007 Base-Backbone interact. energy: -0.001 local terms energy: -73.246025 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -20.163 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -125.260486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.260486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.260486 (E_RNA) where: Base-Base interactions energy: -80.786 where: short stacking energy: -38.735 Base-Backbone interact. energy: 0.904 local terms energy: -46.856744 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -281.306105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.306105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.306105 (E_RNA) where: Base-Base interactions energy: -198.408 where: short stacking energy: -81.772 Base-Backbone interact. energy: -0.000 local terms energy: -82.898292 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -23.781 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -279.241599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.241599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.241599 (E_RNA) where: Base-Base interactions energy: -202.022 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.164 local terms energy: -77.056185 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -276.783329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.783329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.783329 (E_RNA) where: Base-Base interactions energy: -201.453 where: short stacking energy: -83.419 Base-Backbone interact. energy: -0.048 local terms energy: -75.282550 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -270.798463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.798463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.798463 (E_RNA) where: Base-Base interactions energy: -194.449 where: short stacking energy: -77.675 Base-Backbone interact. energy: -0.000 local terms energy: -76.510938 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -266.500710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.500710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.500710 (E_RNA) where: Base-Base interactions energy: -193.671 where: short stacking energy: -78.010 Base-Backbone interact. energy: -0.289 local terms energy: -72.879917 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -270.618984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.618984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.618984 (E_RNA) where: Base-Base interactions energy: -197.466 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.528 local terms energy: -74.025460 where: bonds (distance) C4'-P energy: -8.684 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -20.433 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: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -262.648404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.648404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.648404 (E_RNA) where: Base-Base interactions energy: -183.148 where: short stacking energy: -78.326 Base-Backbone interact. energy: -1.071 local terms energy: -78.428543 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -22.282 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: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -259.766054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.766054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.766054 (E_RNA) where: Base-Base interactions energy: -190.672 where: short stacking energy: -78.048 Base-Backbone interact. energy: -0.000 local terms energy: -69.094438 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -21.357 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: 441 Temperature: 1.300000 Total energy: -256.378883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.378883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.378883 (E_RNA) where: Base-Base interactions energy: -193.367 where: short stacking energy: -78.620 Base-Backbone interact. energy: -0.589 local terms energy: -62.422718 where: bonds (distance) C4'-P energy: -8.035 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -133.467546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.467546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.467546 (E_RNA) where: Base-Base interactions energy: -81.456 where: short stacking energy: -34.008 Base-Backbone interact. energy: -0.150 local terms energy: -51.861440 where: bonds (distance) C4'-P energy: -10.026 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -10.989 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -280.629929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.629929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.629929 (E_RNA) where: Base-Base interactions energy: -201.650 where: short stacking energy: -80.890 Base-Backbone interact. energy: -0.000 local terms energy: -78.979258 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -278.465807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.465807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.465807 (E_RNA) where: Base-Base interactions energy: -197.618 where: short stacking energy: -79.617 Base-Backbone interact. energy: -0.001 local terms energy: -80.846514 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -276.370658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.370658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.370658 (E_RNA) where: Base-Base interactions energy: -195.635 where: short stacking energy: -77.625 Base-Backbone interact. energy: -0.148 local terms energy: -80.985420 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -9.920 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: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -273.993055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.993055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.993055 (E_RNA) where: Base-Base interactions energy: -198.157 where: short stacking energy: -80.204 Base-Backbone interact. energy: -0.001 local terms energy: -78.378027 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -10.767 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: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -272.699206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.699206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.699206 (E_RNA) where: Base-Base interactions energy: -196.354 where: short stacking energy: -79.161 Base-Backbone interact. energy: -0.001 local terms energy: -76.344656 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -272.620982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.620982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.620982 (E_RNA) where: Base-Base interactions energy: -199.607 where: short stacking energy: -81.160 Base-Backbone interact. energy: -0.001 local terms energy: -73.013373 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -21.926 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: 442 Temperature: 1.200000 Total energy: -264.882204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.882204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.882204 (E_RNA) where: Base-Base interactions energy: -195.343 where: short stacking energy: -79.387 Base-Backbone interact. energy: -0.000 local terms energy: -69.539550 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -256.958723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.958723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.958723 (E_RNA) where: Base-Base interactions energy: -193.557 where: short stacking energy: -79.091 Base-Backbone interact. energy: -0.000 local terms energy: -64.277457 where: bonds (distance) C4'-P energy: -8.510 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -160.172284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.172284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.172284 (E_RNA) where: Base-Base interactions energy: -104.059 where: short stacking energy: -50.000 Base-Backbone interact. energy: -0.182 local terms energy: -55.931225 where: bonds (distance) C4'-P energy: -5.919 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -246.973205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.973205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.973205 (E_RNA) where: Base-Base interactions energy: -175.151 where: short stacking energy: -70.704 Base-Backbone interact. energy: -0.007 local terms energy: -71.815544 where: bonds (distance) C4'-P energy: -7.608 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -284.563834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.563834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.563834 (E_RNA) where: Base-Base interactions energy: -205.018 where: short stacking energy: -84.088 Base-Backbone interact. energy: -0.000 local terms energy: -79.546018 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -279.688697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.688697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.688697 (E_RNA) where: Base-Base interactions energy: -202.889 where: short stacking energy: -83.170 Base-Backbone interact. energy: -0.122 local terms energy: -77.499963 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -272.144973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.144973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.144973 (E_RNA) where: Base-Base interactions energy: -196.725 where: short stacking energy: -80.625 Base-Backbone interact. energy: 0.498 local terms energy: -80.177979 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -271.167857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.167857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.167857 (E_RNA) where: Base-Base interactions energy: -197.721 where: short stacking energy: -80.931 Base-Backbone interact. energy: -0.010 local terms energy: -73.854770 where: bonds (distance) C4'-P energy: -9.976 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -268.253629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.253629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.253629 (E_RNA) where: Base-Base interactions energy: -194.742 where: short stacking energy: -77.104 Base-Backbone interact. energy: -0.002 local terms energy: -73.813885 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -272.297010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.297010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.297010 (E_RNA) where: Base-Base interactions energy: -194.600 where: short stacking energy: -78.618 Base-Backbone interact. energy: -0.000 local terms energy: -78.532604 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -263.828255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.828255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.828255 (E_RNA) where: Base-Base interactions energy: -193.117 where: short stacking energy: -77.935 Base-Backbone interact. energy: -0.588 local terms energy: -70.123886 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -11.161 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -264.293356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.293356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.293356 (E_RNA) where: Base-Base interactions energy: -192.189 where: short stacking energy: -77.522 Base-Backbone interact. energy: -0.000 local terms energy: -72.104549 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -18.903 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -148.440721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.440721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.440721 (E_RNA) where: Base-Base interactions energy: -109.589 where: short stacking energy: -46.063 Base-Backbone interact. energy: -0.128 local terms energy: -38.723973 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -5.287 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -254.290743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.290743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.290743 (E_RNA) where: Base-Base interactions energy: -179.641 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.000 local terms energy: -76.026880 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -279.511610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.511610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.511610 (E_RNA) where: Base-Base interactions energy: -199.957 where: short stacking energy: -83.984 Base-Backbone interact. energy: -0.005 local terms energy: -79.549657 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -279.159083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.159083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.159083 (E_RNA) where: Base-Base interactions energy: -193.772 where: short stacking energy: -78.268 Base-Backbone interact. energy: -0.156 local terms energy: -85.231561 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -278.643140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.643140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.643140 (E_RNA) where: Base-Base interactions energy: -198.885 where: short stacking energy: -79.161 Base-Backbone interact. energy: -0.001 local terms energy: -80.436874 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -13.514 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: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -270.132354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.132354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.132354 (E_RNA) where: Base-Base interactions energy: -198.037 where: short stacking energy: -78.905 Base-Backbone interact. energy: -0.001 local terms energy: -72.268508 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -272.877903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.877903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.877903 (E_RNA) where: Base-Base interactions energy: -195.824 where: short stacking energy: -83.702 Base-Backbone interact. energy: -0.001 local terms energy: -77.127224 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -267.573044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.573044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.573044 (E_RNA) where: Base-Base interactions energy: -192.804 where: short stacking energy: -79.627 Base-Backbone interact. energy: -0.004 local terms energy: -74.764562 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -268.961849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.961849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.961849 (E_RNA) where: Base-Base interactions energy: -195.780 where: short stacking energy: -80.421 Base-Backbone interact. energy: -0.164 local terms energy: -73.017836 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -263.957393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.957393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.957393 (E_RNA) where: Base-Base interactions energy: -189.304 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.004 local terms energy: -74.649621 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -262.689090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.689090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.689090 (E_RNA) where: Base-Base interactions energy: -195.778 where: short stacking energy: -81.738 Base-Backbone interact. energy: -0.216 local terms energy: -69.503735 where: bonds (distance) C4'-P energy: -9.501 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -182.501399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.501399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.501399 (E_RNA) where: Base-Base interactions energy: -116.626 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.532 local terms energy: -65.343389 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -282.569022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.569022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.569022 (E_RNA) where: Base-Base interactions energy: -201.528 where: short stacking energy: -80.576 Base-Backbone interact. energy: -0.000 local terms energy: -81.041222 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -278.219060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.219060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.219060 (E_RNA) where: Base-Base interactions energy: -203.652 where: short stacking energy: -81.984 Base-Backbone interact. energy: -0.650 local terms energy: -73.946441 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -278.191373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.191373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.191373 (E_RNA) where: Base-Base interactions energy: -203.032 where: short stacking energy: -80.278 Base-Backbone interact. energy: -0.001 local terms energy: -76.514366 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -275.526465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.526465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.526465 (E_RNA) where: Base-Base interactions energy: -200.148 where: short stacking energy: -84.285 Base-Backbone interact. energy: -0.000 local terms energy: -75.378729 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -266.676349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.676349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.676349 (E_RNA) where: Base-Base interactions energy: -188.255 where: short stacking energy: -76.513 Base-Backbone interact. energy: -0.871 local terms energy: -78.899043 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -273.872718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.872718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.872718 (E_RNA) where: Base-Base interactions energy: -195.425 where: short stacking energy: -77.977 Base-Backbone interact. energy: -0.041 local terms energy: -78.406974 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -262.885827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.885827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.885827 (E_RNA) where: Base-Base interactions energy: -184.323 where: short stacking energy: -79.061 Base-Backbone interact. energy: -0.002 local terms energy: -78.561122 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -250.491123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.491123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.491123 (E_RNA) where: Base-Base interactions energy: -186.698 where: short stacking energy: -76.449 Base-Backbone interact. energy: -0.001 local terms energy: -64.028114 where: bonds (distance) C4'-P energy: -9.724 bonds (distance) P-C4' energy: -7.205 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -259.591913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.591913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.591913 (E_RNA) where: Base-Base interactions energy: -190.210 where: short stacking energy: -76.288 Base-Backbone interact. energy: -0.001 local terms energy: -69.381139 where: bonds (distance) C4'-P energy: -7.057 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -20.894 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: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -167.026319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.026319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.026319 (E_RNA) where: Base-Base interactions energy: -106.870 where: short stacking energy: -41.786 Base-Backbone interact. energy: -0.001 local terms energy: -63.295694 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -283.074572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.074572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.074572 (E_RNA) where: Base-Base interactions energy: -198.038 where: short stacking energy: -81.305 Base-Backbone interact. energy: -0.618 local terms energy: -85.538234 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -13.387 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: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -278.888315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.888315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.888315 (E_RNA) where: Base-Base interactions energy: -198.011 where: short stacking energy: -83.246 Base-Backbone interact. energy: -0.000 local terms energy: -80.877136 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -12.475 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: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -275.724067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.724067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.724067 (E_RNA) where: Base-Base interactions energy: -198.628 where: short stacking energy: -80.908 Base-Backbone interact. energy: -0.001 local terms energy: -77.782994 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -273.387425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.387425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.387425 (E_RNA) where: Base-Base interactions energy: -197.188 where: short stacking energy: -81.049 Base-Backbone interact. energy: -0.123 local terms energy: -76.076707 where: bonds (distance) C4'-P energy: -11.376 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -22.263 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: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -272.191351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.191351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.191351 (E_RNA) where: Base-Base interactions energy: -191.575 where: short stacking energy: -78.415 Base-Backbone interact. energy: -0.000 local terms energy: -82.015026 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -268.654605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.654605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.654605 (E_RNA) where: Base-Base interactions energy: -198.193 where: short stacking energy: -78.447 Base-Backbone interact. energy: -0.000 local terms energy: -71.215391 where: bonds (distance) C4'-P energy: -7.016 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -269.219403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.219403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.219403 (E_RNA) where: Base-Base interactions energy: -193.499 where: short stacking energy: -76.515 Base-Backbone interact. energy: -0.001 local terms energy: -75.719768 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -261.722847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.722847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.722847 (E_RNA) where: Base-Base interactions energy: -194.804 where: short stacking energy: -77.733 Base-Backbone interact. energy: -0.000 local terms energy: -66.918503 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -167.771144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.771144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.771144 (E_RNA) where: Base-Base interactions energy: -110.632 where: short stacking energy: -44.493 Base-Backbone interact. energy: -0.760 local terms energy: -58.175501 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -11.484 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: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -256.905778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.905778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.905778 (E_RNA) where: Base-Base interactions energy: -190.671 where: short stacking energy: -79.957 Base-Backbone interact. energy: -0.000 local terms energy: -69.395384 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -278.559676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.559676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.559676 (E_RNA) where: Base-Base interactions energy: -200.451 where: short stacking energy: -82.130 Base-Backbone interact. energy: -0.000 local terms energy: -78.171571 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -280.357036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.357036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.357036 (E_RNA) where: Base-Base interactions energy: -198.715 where: short stacking energy: -81.593 Base-Backbone interact. energy: -0.587 local terms energy: -81.054914 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -279.091737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.091737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.091737 (E_RNA) where: Base-Base interactions energy: -204.197 where: short stacking energy: -82.750 Base-Backbone interact. energy: -0.211 local terms energy: -74.683248 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -20.335 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -278.847582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.847582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.847582 (E_RNA) where: Base-Base interactions energy: -198.285 where: short stacking energy: -80.181 Base-Backbone interact. energy: -0.002 local terms energy: -80.560187 where: bonds (distance) C4'-P energy: -10.747 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -271.359081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.359081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.359081 (E_RNA) where: Base-Base interactions energy: -195.703 where: short stacking energy: -79.837 Base-Backbone interact. energy: -0.007 local terms energy: -75.815041 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -265.262329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.262329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.262329 (E_RNA) where: Base-Base interactions energy: -191.011 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.002 local terms energy: -74.249157 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -21.959 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: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -269.090818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.090818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.090818 (E_RNA) where: Base-Base interactions energy: -191.202 where: short stacking energy: -78.801 Base-Backbone interact. energy: -0.001 local terms energy: -78.627066 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -246.653019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.653019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.653019 (E_RNA) where: Base-Base interactions energy: -181.098 where: short stacking energy: -76.575 Base-Backbone interact. energy: -0.000 local terms energy: -65.555297 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -235.991344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.991344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.991344 (E_RNA) where: Base-Base interactions energy: -180.041 where: short stacking energy: -72.968 Base-Backbone interact. energy: -0.002 local terms energy: -57.952994 where: bonds (distance) C4'-P energy: -5.753 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -261.383212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.383212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.383212 (E_RNA) where: Base-Base interactions energy: -190.800 where: short stacking energy: -77.339 Base-Backbone interact. energy: -0.041 local terms energy: -72.520183 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -274.057271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.057271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.057271 (E_RNA) where: Base-Base interactions energy: -196.664 where: short stacking energy: -81.638 Base-Backbone interact. energy: -0.001 local terms energy: -79.696224 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -281.308911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.308911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.308911 (E_RNA) where: Base-Base interactions energy: -198.946 where: short stacking energy: -83.858 Base-Backbone interact. energy: -0.001 local terms energy: -82.362079 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -23.100 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: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -275.628488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.628488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.628488 (E_RNA) where: Base-Base interactions energy: -194.282 where: short stacking energy: -77.758 Base-Backbone interact. energy: -0.000 local terms energy: -81.765889 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -11.274 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: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -271.207778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.207778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.207778 (E_RNA) where: Base-Base interactions energy: -194.297 where: short stacking energy: -81.146 Base-Backbone interact. energy: -0.575 local terms energy: -76.336084 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -265.773748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.773748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.773748 (E_RNA) where: Base-Base interactions energy: -190.740 where: short stacking energy: -80.493 Base-Backbone interact. energy: -0.005 local terms energy: -75.029086 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -21.165 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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -259.720055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.720055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.720055 (E_RNA) where: Base-Base interactions energy: -189.993 where: short stacking energy: -78.837 Base-Backbone interact. energy: -0.000 local terms energy: -70.130766 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -10.743 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: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -258.102479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.102479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.102479 (E_RNA) where: Base-Base interactions energy: -189.176 where: short stacking energy: -76.653 Base-Backbone interact. energy: -0.279 local terms energy: -69.359820 where: bonds (distance) C4'-P energy: -9.902 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -215.584578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.584578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.584578 (E_RNA) where: Base-Base interactions energy: -153.497 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.017 local terms energy: -65.174201 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -12.174 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: 3.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -255.520019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.520019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.520019 (E_RNA) where: Base-Base interactions energy: -188.298 where: short stacking energy: -78.429 Base-Backbone interact. energy: -0.000 local terms energy: -68.057839 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -6.494 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -240.021713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.021713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.021713 (E_RNA) where: Base-Base interactions energy: -175.333 where: short stacking energy: -69.058 Base-Backbone interact. energy: -0.015 local terms energy: -64.729794 where: bonds (distance) C4'-P energy: -9.657 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -9.423 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -282.181007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.181007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.181007 (E_RNA) where: Base-Base interactions energy: -200.662 where: short stacking energy: -80.005 Base-Backbone interact. energy: -0.000 local terms energy: -81.518994 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -281.863949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.863949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.863949 (E_RNA) where: Base-Base interactions energy: -198.227 where: short stacking energy: -78.417 Base-Backbone interact. energy: -0.000 local terms energy: -85.605326 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -280.342453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.342453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.342453 (E_RNA) where: Base-Base interactions energy: -201.599 where: short stacking energy: -79.468 Base-Backbone interact. energy: -0.156 local terms energy: -78.587230 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -272.510635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.510635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.510635 (E_RNA) where: Base-Base interactions energy: -190.566 where: short stacking energy: -79.067 Base-Backbone interact. energy: -0.000 local terms energy: -81.944175 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -21.018 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: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -275.374750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.374750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.374750 (E_RNA) where: Base-Base interactions energy: -202.885 where: short stacking energy: -83.349 Base-Backbone interact. energy: -0.156 local terms energy: -72.333179 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -270.294640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.294640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.294640 (E_RNA) where: Base-Base interactions energy: -188.413 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.007 local terms energy: -81.874364 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -21.320 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -263.324576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.324576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.324576 (E_RNA) where: Base-Base interactions energy: -190.971 where: short stacking energy: -75.615 Base-Backbone interact. energy: -0.001 local terms energy: -72.352884 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -259.500245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.500245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.500245 (E_RNA) where: Base-Base interactions energy: -189.560 where: short stacking energy: -77.970 Base-Backbone interact. energy: -0.000 local terms energy: -69.939683 where: bonds (distance) C4'-P energy: -8.560 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -21.875 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: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -174.990567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.990567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.990567 (E_RNA) where: Base-Base interactions energy: -124.141 where: short stacking energy: -47.542 Base-Backbone interact. energy: -0.124 local terms energy: -52.115159 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -0.971 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -177.683130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.683130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.683130 (E_RNA) where: Base-Base interactions energy: -127.640 where: short stacking energy: -46.908 Base-Backbone interact. energy: -0.127 local terms energy: -50.496395 where: bonds (distance) C4'-P energy: -6.652 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -284.888330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.888330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.888330 (E_RNA) where: Base-Base interactions energy: -201.955 where: short stacking energy: -80.921 Base-Backbone interact. energy: -0.000 local terms energy: -83.038391 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -277.137118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.137118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.137118 (E_RNA) where: Base-Base interactions energy: -195.309 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.006 local terms energy: -82.234227 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -273.367621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.367621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.367621 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -76.213 Base-Backbone interact. energy: -0.000 local terms energy: -80.569478 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -276.024642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.024642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.024642 (E_RNA) where: Base-Base interactions energy: -199.153 where: short stacking energy: -82.339 Base-Backbone interact. energy: -0.279 local terms energy: -76.592378 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -269.018112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.018112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.018112 (E_RNA) where: Base-Base interactions energy: -192.756 where: short stacking energy: -78.571 Base-Backbone interact. energy: -0.000 local terms energy: -78.134103 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -270.384771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.384771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.384771 (E_RNA) where: Base-Base interactions energy: -198.368 where: short stacking energy: -80.748 Base-Backbone interact. energy: -0.000 local terms energy: -72.351395 where: bonds (distance) C4'-P energy: -9.546 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -261.573040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.573040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.573040 (E_RNA) where: Base-Base interactions energy: -197.363 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.000 local terms energy: -64.209877 where: bonds (distance) C4'-P energy: -5.618 bonds (distance) P-C4' energy: -10.650 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -255.978009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.978009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.978009 (E_RNA) where: Base-Base interactions energy: -190.594 where: short stacking energy: -78.130 Base-Backbone interact. energy: -0.098 local terms energy: -66.291028 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -216.289621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.289621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.289621 (E_RNA) where: Base-Base interactions energy: -166.862 where: short stacking energy: -66.909 Base-Backbone interact. energy: -0.009 local terms energy: -49.418893 where: bonds (distance) C4'-P energy: -3.796 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -5.958 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -170.173298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.173298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.173298 (E_RNA) where: Base-Base interactions energy: -116.732 where: short stacking energy: -46.352 Base-Backbone interact. energy: -0.249 local terms energy: -53.191842 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.602 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -284.340254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.340254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.340254 (E_RNA) where: Base-Base interactions energy: -202.708 where: short stacking energy: -81.765 Base-Backbone interact. energy: -0.000 local terms energy: -81.632050 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -23.565 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: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -278.251125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.251125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.251125 (E_RNA) where: Base-Base interactions energy: -195.295 where: short stacking energy: -78.478 Base-Backbone interact. energy: -0.000 local terms energy: -84.709374 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -273.531693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.531693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.531693 (E_RNA) where: Base-Base interactions energy: -196.051 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.238 local terms energy: -78.320317 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -272.260083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.260083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.260083 (E_RNA) where: Base-Base interactions energy: -200.453 where: short stacking energy: -80.387 Base-Backbone interact. energy: -0.000 local terms energy: -71.806610 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -264.016465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.016465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.016465 (E_RNA) where: Base-Base interactions energy: -191.797 where: short stacking energy: -76.071 Base-Backbone interact. energy: 0.545 local terms energy: -72.795794 where: bonds (distance) C4'-P energy: -9.408 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -270.075693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.075693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.075693 (E_RNA) where: Base-Base interactions energy: -196.114 where: short stacking energy: -80.140 Base-Backbone interact. energy: -0.002 local terms energy: -73.960351 where: bonds (distance) C4'-P energy: -9.638 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -262.990489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.990489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.990489 (E_RNA) where: Base-Base interactions energy: -191.250 where: short stacking energy: -78.509 Base-Backbone interact. energy: -0.003 local terms energy: -71.737538 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -224.359702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.359702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.359702 (E_RNA) where: Base-Base interactions energy: -161.571 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.134 local terms energy: -62.654046 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -18.077 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -251.655273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.655273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.655273 (E_RNA) where: Base-Base interactions energy: -181.869 where: short stacking energy: -73.586 Base-Backbone interact. energy: -0.003 local terms energy: -69.782556 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -8.555 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -178.357814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.357814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.357814 (E_RNA) where: Base-Base interactions energy: -116.472 where: short stacking energy: -50.631 Base-Backbone interact. energy: -0.041 local terms energy: -61.844610 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -12.855 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: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -278.217390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.217390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.217390 (E_RNA) where: Base-Base interactions energy: -202.261 where: short stacking energy: -81.187 Base-Backbone interact. energy: -0.001 local terms energy: -77.805058 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -286.689236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.689236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.689236 (E_RNA) where: Base-Base interactions energy: -202.505 where: short stacking energy: -82.444 Base-Backbone interact. energy: -0.575 local terms energy: -84.067993 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.706 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: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -276.286832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.286832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.286832 (E_RNA) where: Base-Base interactions energy: -198.576 where: short stacking energy: -82.964 Base-Backbone interact. energy: -0.001 local terms energy: -77.709824 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -273.831738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.831738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.831738 (E_RNA) where: Base-Base interactions energy: -197.674 where: short stacking energy: -78.639 Base-Backbone interact. energy: -0.041 local terms energy: -77.941168 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -276.478705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.478705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.478705 (E_RNA) where: Base-Base interactions energy: -198.597 where: short stacking energy: -80.681 Base-Backbone interact. energy: -0.000 local terms energy: -77.881256 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -264.666109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.666109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.666109 (E_RNA) where: Base-Base interactions energy: -187.017 where: short stacking energy: -77.716 Base-Backbone interact. energy: -0.001 local terms energy: -78.066146 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -250.600208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.600208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.600208 (E_RNA) where: Base-Base interactions energy: -177.924 where: short stacking energy: -75.541 Base-Backbone interact. energy: -0.208 local terms energy: -72.866080 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -252.539889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.539889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.539889 (E_RNA) where: Base-Base interactions energy: -183.196 where: short stacking energy: -73.139 Base-Backbone interact. energy: -0.041 local terms energy: -69.302946 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -21.422 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: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -239.302771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.302771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.302771 (E_RNA) where: Base-Base interactions energy: -172.917 where: short stacking energy: -68.472 Base-Backbone interact. energy: -0.008 local terms energy: -66.377494 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -22.077 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -169.278582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.278582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.278582 (E_RNA) where: Base-Base interactions energy: -114.591 where: short stacking energy: -51.001 Base-Backbone interact. energy: -0.384 local terms energy: -55.010688 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -5.365 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: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -286.070169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.070169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.070169 (E_RNA) where: Base-Base interactions energy: -204.456 where: short stacking energy: -84.787 Base-Backbone interact. energy: -0.001 local terms energy: -81.939745 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -280.438921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.438921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.438921 (E_RNA) where: Base-Base interactions energy: -201.640 where: short stacking energy: -79.797 Base-Backbone interact. energy: -0.609 local terms energy: -78.617269 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -271.186888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.186888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.186888 (E_RNA) where: Base-Base interactions energy: -197.119 where: short stacking energy: -82.457 Base-Backbone interact. energy: -0.412 local terms energy: -74.164548 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -10.387 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: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -273.443157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.443157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.443157 (E_RNA) where: Base-Base interactions energy: -198.639 where: short stacking energy: -78.350 Base-Backbone interact. energy: -0.216 local terms energy: -74.587365 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -11.674 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -270.236025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.236025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.236025 (E_RNA) where: Base-Base interactions energy: -201.286 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.002 local terms energy: -69.384795 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -12.286 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: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -264.175208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.175208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.175208 (E_RNA) where: Base-Base interactions energy: -195.244 where: short stacking energy: -76.818 Base-Backbone interact. energy: -0.122 local terms energy: -70.427160 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -256.527708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.527708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.527708 (E_RNA) where: Base-Base interactions energy: -189.632 where: short stacking energy: -73.392 Base-Backbone interact. energy: -0.000 local terms energy: -66.895576 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -20.650 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -252.451352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.451352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.451352 (E_RNA) where: Base-Base interactions energy: -184.506 where: short stacking energy: -77.271 Base-Backbone interact. energy: -0.122 local terms energy: -67.823137 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -20.805 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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -222.665735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.665735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.665735 (E_RNA) where: Base-Base interactions energy: -164.100 where: short stacking energy: -61.710 Base-Backbone interact. energy: -0.000 local terms energy: -58.966641 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -8.563 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -161.843267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.843267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.843267 (E_RNA) where: Base-Base interactions energy: -112.057 where: short stacking energy: -44.864 Base-Backbone interact. energy: -0.406 local terms energy: -49.628677 where: bonds (distance) C4'-P energy: -7.032 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -280.159522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.159522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.159522 (E_RNA) where: Base-Base interactions energy: -204.965 where: short stacking energy: -84.082 Base-Backbone interact. energy: -0.163 local terms energy: -75.646685 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -283.346175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.346175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.346175 (E_RNA) where: Base-Base interactions energy: -205.502 where: short stacking energy: -84.280 Base-Backbone interact. energy: -0.000 local terms energy: -77.843463 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -279.560180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.560180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.560180 (E_RNA) where: Base-Base interactions energy: -199.528 where: short stacking energy: -79.213 Base-Backbone interact. energy: -0.280 local terms energy: -80.592878 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -276.712574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.712574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.712574 (E_RNA) where: Base-Base interactions energy: -203.540 where: short stacking energy: -80.106 Base-Backbone interact. energy: -0.000 local terms energy: -73.646881 where: bonds (distance) C4'-P energy: -8.996 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -269.189341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.189341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.189341 (E_RNA) where: Base-Base interactions energy: -196.295 where: short stacking energy: -81.583 Base-Backbone interact. energy: -0.516 local terms energy: -72.770635 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -268.273019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.273019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.273019 (E_RNA) where: Base-Base interactions energy: -192.130 where: short stacking energy: -77.301 Base-Backbone interact. energy: -0.001 local terms energy: -77.284014 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -258.225284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.225284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.225284 (E_RNA) where: Base-Base interactions energy: -193.095 where: short stacking energy: -77.830 Base-Backbone interact. energy: -0.000 local terms energy: -65.793987 where: bonds (distance) C4'-P energy: -8.738 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -262.467686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.467686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.467686 (E_RNA) where: Base-Base interactions energy: -181.365 where: short stacking energy: -73.729 Base-Backbone interact. energy: -0.333 local terms energy: -80.770303 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -218.454681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.454681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.454681 (E_RNA) where: Base-Base interactions energy: -156.727 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.001 local terms energy: -62.116830 where: bonds (distance) C4'-P energy: -9.785 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -166.589624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.589624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.589624 (E_RNA) where: Base-Base interactions energy: -108.218 where: short stacking energy: -47.786 Base-Backbone interact. energy: -0.003 local terms energy: -58.912515 where: bonds (distance) C4'-P energy: -8.403 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -280.092721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.092721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.092721 (E_RNA) where: Base-Base interactions energy: -200.609 where: short stacking energy: -83.708 Base-Backbone interact. energy: -0.002 local terms energy: -79.481507 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -281.749671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.749671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.749671 (E_RNA) where: Base-Base interactions energy: -197.105 where: short stacking energy: -80.225 Base-Backbone interact. energy: -1.345 local terms energy: -83.299121 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -22.906 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -277.528597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.528597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.528597 (E_RNA) where: Base-Base interactions energy: -201.215 where: short stacking energy: -81.182 Base-Backbone interact. energy: -0.122 local terms energy: -76.347619 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -270.859425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.859425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.859425 (E_RNA) where: Base-Base interactions energy: -193.594 where: short stacking energy: -82.008 Base-Backbone interact. energy: -0.575 local terms energy: -76.813017 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -270.873321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.873321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.873321 (E_RNA) where: Base-Base interactions energy: -194.997 where: short stacking energy: -80.349 Base-Backbone interact. energy: -0.019 local terms energy: -75.857818 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -21.077 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: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -258.049525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.049525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.049525 (E_RNA) where: Base-Base interactions energy: -185.483 where: short stacking energy: -72.598 Base-Backbone interact. energy: -0.000 local terms energy: -72.878635 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -265.418749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.418749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.418749 (E_RNA) where: Base-Base interactions energy: -194.137 where: short stacking energy: -76.209 Base-Backbone interact. energy: -0.000 local terms energy: -71.281878 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -20.814 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -249.035659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.035659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.035659 (E_RNA) where: Base-Base interactions energy: -179.419 where: short stacking energy: -72.237 Base-Backbone interact. energy: -0.122 local terms energy: -69.494895 where: bonds (distance) C4'-P energy: -10.991 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -206.175789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.175789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.175789 (E_RNA) where: Base-Base interactions energy: -155.284 where: short stacking energy: -53.217 Base-Backbone interact. energy: -0.003 local terms energy: -50.888860 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -9.855 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -177.511750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.511750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.511750 (E_RNA) where: Base-Base interactions energy: -118.964 where: short stacking energy: -43.254 Base-Backbone interact. energy: -0.268 local terms energy: -58.471287 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -281.533876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.533876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.533876 (E_RNA) where: Base-Base interactions energy: -198.553 where: short stacking energy: -82.475 Base-Backbone interact. energy: -0.251 local terms energy: -82.846506 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -279.135301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.135301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.135301 (E_RNA) where: Base-Base interactions energy: -200.776 where: short stacking energy: -84.196 Base-Backbone interact. energy: -0.005 local terms energy: -78.469909 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -274.558122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.558122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.558122 (E_RNA) where: Base-Base interactions energy: -198.386 where: short stacking energy: -80.765 Base-Backbone interact. energy: -0.292 local terms energy: -75.880942 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -276.982531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.982531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.982531 (E_RNA) where: Base-Base interactions energy: -199.658 where: short stacking energy: -82.344 Base-Backbone interact. energy: -0.000 local terms energy: -77.323632 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -262.752935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.752935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.752935 (E_RNA) where: Base-Base interactions energy: -194.067 where: short stacking energy: -77.769 Base-Backbone interact. energy: -0.000 local terms energy: -68.685822 where: bonds (distance) C4'-P energy: -7.219 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -272.262910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.262910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.262910 (E_RNA) where: Base-Base interactions energy: -195.250 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.000 local terms energy: -78.274361 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -12.539 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: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -255.575185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.575185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.575185 (E_RNA) where: Base-Base interactions energy: -186.005 where: short stacking energy: -78.559 Base-Backbone interact. energy: -0.008 local terms energy: -69.976143 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -263.358121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.358121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.358121 (E_RNA) where: Base-Base interactions energy: -191.913 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.400 local terms energy: -71.338663 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -8.867 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -193.408842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.408842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.408842 (E_RNA) where: Base-Base interactions energy: -124.894 where: short stacking energy: -51.115 Base-Backbone interact. energy: -0.379 local terms energy: -68.136378 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -11.558 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -182.931666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.931666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.931666 (E_RNA) where: Base-Base interactions energy: -121.782 where: short stacking energy: -49.412 Base-Backbone interact. energy: -0.838 local terms energy: -60.311558 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -283.624232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.624232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.624232 (E_RNA) where: Base-Base interactions energy: -200.419 where: short stacking energy: -84.912 Base-Backbone interact. energy: -0.000 local terms energy: -83.481429 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -14.071 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: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -274.880809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.880809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.880809 (E_RNA) where: Base-Base interactions energy: -201.399 where: short stacking energy: -80.100 Base-Backbone interact. energy: -0.000 local terms energy: -73.571359 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -273.234868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.234868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.234868 (E_RNA) where: Base-Base interactions energy: -190.791 where: short stacking energy: -76.987 Base-Backbone interact. energy: -0.041 local terms energy: -82.460959 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -274.176108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.176108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.176108 (E_RNA) where: Base-Base interactions energy: -191.707 where: short stacking energy: -81.099 Base-Backbone interact. energy: -0.000 local terms energy: -82.767587 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -270.007470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.007470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.007470 (E_RNA) where: Base-Base interactions energy: -199.258 where: short stacking energy: -82.639 Base-Backbone interact. energy: -0.000 local terms energy: -70.824168 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -268.376917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.376917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.376917 (E_RNA) where: Base-Base interactions energy: -192.043 where: short stacking energy: -73.497 Base-Backbone interact. energy: -0.000 local terms energy: -76.334295 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -268.393029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.393029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.393029 (E_RNA) where: Base-Base interactions energy: -198.600 where: short stacking energy: -80.131 Base-Backbone interact. energy: -0.003 local terms energy: -69.789913 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -10.862 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -21.728 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: 457 Temperature: 1.250000 Total energy: -252.544994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.544994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.544994 (E_RNA) where: Base-Base interactions energy: -185.760 where: short stacking energy: -69.660 Base-Backbone interact. energy: -0.000 local terms energy: -67.324701 where: bonds (distance) C4'-P energy: -5.372 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -178.790087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.790087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.790087 (E_RNA) where: Base-Base interactions energy: -121.472 where: short stacking energy: -54.812 Base-Backbone interact. energy: -0.369 local terms energy: -61.326749 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -6.359 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: 4.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -191.003699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.003699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.003699 (E_RNA) where: Base-Base interactions energy: -133.186 where: short stacking energy: -56.616 Base-Backbone interact. energy: -0.059 local terms energy: -58.013579 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -9.123 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: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -282.311115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.311115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.311115 (E_RNA) where: Base-Base interactions energy: -200.899 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.173 local terms energy: -81.239234 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -277.153343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.153343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.153343 (E_RNA) where: Base-Base interactions energy: -199.443 where: short stacking energy: -83.929 Base-Backbone interact. energy: -0.211 local terms energy: -78.559081 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -276.046735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.046735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.046735 (E_RNA) where: Base-Base interactions energy: -197.062 where: short stacking energy: -79.858 Base-Backbone interact. energy: -0.004 local terms energy: -78.981318 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -272.714735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.714735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.714735 (E_RNA) where: Base-Base interactions energy: -194.250 where: short stacking energy: -78.239 Base-Backbone interact. energy: -0.000 local terms energy: -78.692826 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -12.738 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: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -268.730788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.730788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.730788 (E_RNA) where: Base-Base interactions energy: -194.938 where: short stacking energy: -79.294 Base-Backbone interact. energy: -0.000 local terms energy: -76.586821 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -12.079 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: 2.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -264.436077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.436077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.436077 (E_RNA) where: Base-Base interactions energy: -194.311 where: short stacking energy: -79.263 Base-Backbone interact. energy: -0.000 local terms energy: -70.459875 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -269.384915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.384915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.384915 (E_RNA) where: Base-Base interactions energy: -193.013 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.000 local terms energy: -76.693506 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -216.916314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.916314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.916314 (E_RNA) where: Base-Base interactions energy: -153.007 where: short stacking energy: -58.164 Base-Backbone interact. energy: -0.001 local terms energy: -69.142144 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -182.483219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.483219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.483219 (E_RNA) where: Base-Base interactions energy: -123.849 where: short stacking energy: -52.200 Base-Backbone interact. energy: -0.332 local terms energy: -58.301787 where: bonds (distance) C4'-P energy: -8.474 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -159.499394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.499394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.499394 (E_RNA) where: Base-Base interactions energy: -109.647 where: short stacking energy: -43.431 Base-Backbone interact. energy: -0.518 local terms energy: -54.828923 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -7.581 flat angles P-C4'-P energy: -10.005 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: 5.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -281.948031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.948031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.948031 (E_RNA) where: Base-Base interactions energy: -203.407 where: short stacking energy: -82.611 Base-Backbone interact. energy: -0.122 local terms energy: -78.419688 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -279.049577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.049577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.049577 (E_RNA) where: Base-Base interactions energy: -201.153 where: short stacking energy: -82.187 Base-Backbone interact. energy: -0.165 local terms energy: -77.731422 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -10.952 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: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -274.542163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.542163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.542163 (E_RNA) where: Base-Base interactions energy: -198.352 where: short stacking energy: -77.953 Base-Backbone interact. energy: -0.000 local terms energy: -77.019734 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -272.014314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.014314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.014314 (E_RNA) where: Base-Base interactions energy: -200.193 where: short stacking energy: -82.863 Base-Backbone interact. energy: -0.000 local terms energy: -74.322800 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -10.931 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: 2.502 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -269.752049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.752049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.752049 (E_RNA) where: Base-Base interactions energy: -194.563 where: short stacking energy: -76.770 Base-Backbone interact. energy: -0.000 local terms energy: -78.078130 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -264.724974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.724974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.724974 (E_RNA) where: Base-Base interactions energy: -198.770 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.000 local terms energy: -67.010069 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -258.964753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.964753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.964753 (E_RNA) where: Base-Base interactions energy: -181.795 where: short stacking energy: -74.323 Base-Backbone interact. energy: -0.165 local terms energy: -77.005142 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -238.854428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.854428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.854428 (E_RNA) where: Base-Base interactions energy: -176.656 where: short stacking energy: -73.882 Base-Backbone interact. energy: -0.001 local terms energy: -62.546358 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -250.643740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.643740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.643740 (E_RNA) where: Base-Base interactions energy: -186.650 where: short stacking energy: -73.606 Base-Backbone interact. energy: -0.282 local terms energy: -64.901057 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -10.273 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -175.442864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.442864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.442864 (E_RNA) where: Base-Base interactions energy: -120.536 where: short stacking energy: -53.897 Base-Backbone interact. energy: -0.003 local terms energy: -57.887632 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.984 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -280.899842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.899842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.899842 (E_RNA) where: Base-Base interactions energy: -203.189 where: short stacking energy: -83.204 Base-Backbone interact. energy: -0.001 local terms energy: -77.710551 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -283.690204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.690204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.690204 (E_RNA) where: Base-Base interactions energy: -200.432 where: short stacking energy: -80.281 Base-Backbone interact. energy: -0.001 local terms energy: -83.256601 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -277.786978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.786978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.786978 (E_RNA) where: Base-Base interactions energy: -201.611 where: short stacking energy: -79.804 Base-Backbone interact. energy: -0.000 local terms energy: -76.839048 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -274.540828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.540828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.540828 (E_RNA) where: Base-Base interactions energy: -195.918 where: short stacking energy: -78.819 Base-Backbone interact. energy: -0.000 local terms energy: -78.723104 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -10.407 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -268.908052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.908052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.908052 (E_RNA) where: Base-Base interactions energy: -194.761 where: short stacking energy: -78.974 Base-Backbone interact. energy: -0.041 local terms energy: -74.889757 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -264.034019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.034019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.034019 (E_RNA) where: Base-Base interactions energy: -195.029 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.002 local terms energy: -69.003119 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -267.548006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.548006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.548006 (E_RNA) where: Base-Base interactions energy: -195.332 where: short stacking energy: -81.814 Base-Backbone interact. energy: -0.000 local terms energy: -72.215617 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -21.375 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -249.774775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.774775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.774775 (E_RNA) where: Base-Base interactions energy: -185.899 where: short stacking energy: -78.488 Base-Backbone interact. energy: -0.001 local terms energy: -65.629483 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -2.836 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: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -176.096289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.096289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.096289 (E_RNA) where: Base-Base interactions energy: -137.130 where: short stacking energy: -50.000 Base-Backbone interact. energy: -0.278 local terms energy: -38.687970 where: bonds (distance) C4'-P energy: -5.416 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -6.063 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -254.004570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.004570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.004570 (E_RNA) where: Base-Base interactions energy: -183.080 where: short stacking energy: -68.592 Base-Backbone interact. energy: -0.301 local terms energy: -71.928273 where: bonds (distance) C4'-P energy: -8.072 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -13.004 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: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -286.356860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.356860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.356860 (E_RNA) where: Base-Base interactions energy: -203.424 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.002 local terms energy: -82.930896 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -22.543 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: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -281.617018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.617018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.617018 (E_RNA) where: Base-Base interactions energy: -201.694 where: short stacking energy: -81.348 Base-Backbone interact. energy: 0.232 local terms energy: -80.155185 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -275.696902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.696902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.696902 (E_RNA) where: Base-Base interactions energy: -200.626 where: short stacking energy: -79.866 Base-Backbone interact. energy: -0.000 local terms energy: -75.070456 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -23.080 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: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -269.614285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.614285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.614285 (E_RNA) where: Base-Base interactions energy: -195.520 where: short stacking energy: -81.805 Base-Backbone interact. energy: -0.041 local terms energy: -74.628255 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -275.760196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.760196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.760196 (E_RNA) where: Base-Base interactions energy: -198.110 where: short stacking energy: -79.660 Base-Backbone interact. energy: -0.165 local terms energy: -77.485845 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -21.366 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: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -266.781314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.781314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.781314 (E_RNA) where: Base-Base interactions energy: -200.754 where: short stacking energy: -82.795 Base-Backbone interact. energy: -0.723 local terms energy: -66.346880 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -10.695 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -263.439569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.439569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.439569 (E_RNA) where: Base-Base interactions energy: -194.307 where: short stacking energy: -78.010 Base-Backbone interact. energy: -0.000 local terms energy: -69.739668 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -9.788 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: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -248.554114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.554114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.554114 (E_RNA) where: Base-Base interactions energy: -189.142 where: short stacking energy: -74.858 Base-Backbone interact. energy: -0.403 local terms energy: -60.624321 where: bonds (distance) C4'-P energy: -9.641 bonds (distance) P-C4' energy: -10.465 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -167.016320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.016320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.016320 (E_RNA) where: Base-Base interactions energy: -112.082 where: short stacking energy: -41.076 Base-Backbone interact. energy: -0.395 local terms energy: -57.511897 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -255.959030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.959030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.959030 (E_RNA) where: Base-Base interactions energy: -191.813 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.001 local terms energy: -65.776338 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -9.301 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -282.545133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.545133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.545133 (E_RNA) where: Base-Base interactions energy: -204.312 where: short stacking energy: -84.960 Base-Backbone interact. energy: -0.000 local terms energy: -78.233123 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -23.729 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: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -279.874318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.874318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.874318 (E_RNA) where: Base-Base interactions energy: -199.937 where: short stacking energy: -82.384 Base-Backbone interact. energy: -0.000 local terms energy: -80.454000 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -273.101886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.101886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.101886 (E_RNA) where: Base-Base interactions energy: -196.775 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.348 local terms energy: -76.229198 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -276.610019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.610019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.610019 (E_RNA) where: Base-Base interactions energy: -200.084 where: short stacking energy: -82.808 Base-Backbone interact. energy: -0.001 local terms energy: -76.525148 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -9.493 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -274.340461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.340461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.340461 (E_RNA) where: Base-Base interactions energy: -201.814 where: short stacking energy: -83.871 Base-Backbone interact. energy: -0.041 local terms energy: -72.485614 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -261.380820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.380820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.380820 (E_RNA) where: Base-Base interactions energy: -196.586 where: short stacking energy: -80.345 Base-Backbone interact. energy: -0.754 local terms energy: -65.677437 where: bonds (distance) C4'-P energy: -0.184 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -247.839360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.839360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.839360 (E_RNA) where: Base-Base interactions energy: -179.421 where: short stacking energy: -75.480 Base-Backbone interact. energy: -0.001 local terms energy: -69.902440 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -262.886097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.886097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.886097 (E_RNA) where: Base-Base interactions energy: -195.715 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.384 local terms energy: -66.787921 where: bonds (distance) C4'-P energy: -9.832 bonds (distance) P-C4' energy: -8.724 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -20.652 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: 462 Temperature: 1.300000 Total energy: -243.926734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.926734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.926734 (E_RNA) where: Base-Base interactions energy: -173.248 where: short stacking energy: -71.441 Base-Backbone interact. energy: -0.334 local terms energy: -70.344376 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -165.063812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.063812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.063812 (E_RNA) where: Base-Base interactions energy: -108.616 where: short stacking energy: -47.042 Base-Backbone interact. energy: -0.808 local terms energy: -56.134691 where: bonds (distance) C4'-P energy: -6.864 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -282.317496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.317496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.317496 (E_RNA) where: Base-Base interactions energy: -202.366 where: short stacking energy: -83.575 Base-Backbone interact. energy: -0.000 local terms energy: -79.950942 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -13.165 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -280.961765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.961765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.961765 (E_RNA) where: Base-Base interactions energy: -201.323 where: short stacking energy: -84.556 Base-Backbone interact. energy: -0.000 local terms energy: -80.062089 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -276.950917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.950917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.950917 (E_RNA) where: Base-Base interactions energy: -196.416 where: short stacking energy: -81.959 Base-Backbone interact. energy: -0.000 local terms energy: -80.535019 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -277.290866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.290866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.290866 (E_RNA) where: Base-Base interactions energy: -203.190 where: short stacking energy: -83.229 Base-Backbone interact. energy: -0.001 local terms energy: -74.243507 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -270.637661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.637661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.637661 (E_RNA) where: Base-Base interactions energy: -187.813 where: short stacking energy: -76.013 Base-Backbone interact. energy: -0.000 local terms energy: -82.824397 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -260.355748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.355748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.355748 (E_RNA) where: Base-Base interactions energy: -195.181 where: short stacking energy: -81.322 Base-Backbone interact. energy: -0.124 local terms energy: -66.382594 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -10.341 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -259.343842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.343842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.343842 (E_RNA) where: Base-Base interactions energy: -193.670 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.696 local terms energy: -66.384621 where: bonds (distance) C4'-P energy: -7.504 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -11.540 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: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -264.572762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.572762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.572762 (E_RNA) where: Base-Base interactions energy: -190.227 where: short stacking energy: -80.594 Base-Backbone interact. energy: -0.822 local terms energy: -73.524005 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -20.906 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: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -251.675110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.675110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.675110 (E_RNA) where: Base-Base interactions energy: -189.686 where: short stacking energy: -77.904 Base-Backbone interact. energy: -0.000 local terms energy: -62.101656 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -3.700 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -191.721708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.721708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.721708 (E_RNA) where: Base-Base interactions energy: -127.917 where: short stacking energy: -55.122 Base-Backbone interact. energy: -0.099 local terms energy: -63.775984 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -289.169907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.169907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.169907 (E_RNA) where: Base-Base interactions energy: -207.722 where: short stacking energy: -85.082 Base-Backbone interact. energy: -0.156 local terms energy: -81.291473 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -22.966 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: 464 Temperature: 0.950000 Total energy: -269.299963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.299963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.299963 (E_RNA) where: Base-Base interactions energy: -195.510 where: short stacking energy: -78.802 Base-Backbone interact. energy: -0.027 local terms energy: -73.762507 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -274.324403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.324403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.324403 (E_RNA) where: Base-Base interactions energy: -195.190 where: short stacking energy: -81.761 Base-Backbone interact. energy: -0.000 local terms energy: -79.134064 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -21.216 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: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -276.316800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.316800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.316800 (E_RNA) where: Base-Base interactions energy: -201.836 where: short stacking energy: -84.544 Base-Backbone interact. energy: -0.000 local terms energy: -74.480915 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -270.271048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.271048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.271048 (E_RNA) where: Base-Base interactions energy: -198.227 where: short stacking energy: -81.360 Base-Backbone interact. energy: -0.003 local terms energy: -72.040965 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -21.161 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: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -263.089281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.089281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.089281 (E_RNA) where: Base-Base interactions energy: -187.448 where: short stacking energy: -73.029 Base-Backbone interact. energy: -0.043 local terms energy: -75.597403 where: bonds (distance) C4'-P energy: -9.877 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -269.516548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.516548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.516548 (E_RNA) where: Base-Base interactions energy: -193.297 where: short stacking energy: -77.751 Base-Backbone interact. energy: -0.148 local terms energy: -76.070806 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -10.530 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: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -256.995167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.995167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.995167 (E_RNA) where: Base-Base interactions energy: -183.834 where: short stacking energy: -74.218 Base-Backbone interact. energy: -0.002 local terms energy: -73.159225 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -248.852111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.852111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.852111 (E_RNA) where: Base-Base interactions energy: -186.013 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.003 local terms energy: -63.091966 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -177.349073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.349073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.349073 (E_RNA) where: Base-Base interactions energy: -125.349 where: short stacking energy: -48.646 Base-Backbone interact. energy: -0.079 local terms energy: -51.920453 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -278.683893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.683893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.683893 (E_RNA) where: Base-Base interactions energy: -199.228 where: short stacking energy: -81.965 Base-Backbone interact. energy: -0.000 local terms energy: -79.455318 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -277.409779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.409779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.409779 (E_RNA) where: Base-Base interactions energy: -200.743 where: short stacking energy: -82.165 Base-Backbone interact. energy: -0.041 local terms energy: -76.625948 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -269.081113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.081113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.081113 (E_RNA) where: Base-Base interactions energy: -194.549 where: short stacking energy: -77.734 Base-Backbone interact. energy: -0.000 local terms energy: -74.807624 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -276.194854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.194854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.194854 (E_RNA) where: Base-Base interactions energy: -197.720 where: short stacking energy: -83.987 Base-Backbone interact. energy: -0.074 local terms energy: -78.400629 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -22.506 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: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -272.381100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.381100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.381100 (E_RNA) where: Base-Base interactions energy: -194.419 where: short stacking energy: -80.143 Base-Backbone interact. energy: -0.000 local terms energy: -78.752498 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -267.554640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.554640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.554640 (E_RNA) where: Base-Base interactions energy: -188.701 where: short stacking energy: -78.588 Base-Backbone interact. energy: -0.000 local terms energy: -78.853130 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -20.890 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: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -262.675408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.675408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.675408 (E_RNA) where: Base-Base interactions energy: -188.933 where: short stacking energy: -76.488 Base-Backbone interact. energy: -0.156 local terms energy: -75.078596 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -256.422715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.422715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.422715 (E_RNA) where: Base-Base interactions energy: -194.808 where: short stacking energy: -78.187 Base-Backbone interact. energy: -0.049 local terms energy: -63.965904 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -256.416524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.416524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.416524 (E_RNA) where: Base-Base interactions energy: -183.285 where: short stacking energy: -72.444 Base-Backbone interact. energy: -0.044 local terms energy: -74.952488 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -10.512 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: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -245.251057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.251057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.251057 (E_RNA) where: Base-Base interactions energy: -182.048 where: short stacking energy: -74.561 Base-Backbone interact. energy: -0.000 local terms energy: -65.494717 where: bonds (distance) C4'-P energy: -7.310 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -281.737164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.737164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.737164 (E_RNA) where: Base-Base interactions energy: -204.673 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.122 local terms energy: -76.942469 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -10.471 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -278.940840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.940840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.940840 (E_RNA) where: Base-Base interactions energy: -196.321 where: short stacking energy: -82.228 Base-Backbone interact. energy: -0.077 local terms energy: -82.543234 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -278.609402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.609402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.609402 (E_RNA) where: Base-Base interactions energy: -199.587 where: short stacking energy: -78.173 Base-Backbone interact. energy: -0.000 local terms energy: -79.022078 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -19.874 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -272.951920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.951920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.951920 (E_RNA) where: Base-Base interactions energy: -197.756 where: short stacking energy: -80.096 Base-Backbone interact. energy: -0.000 local terms energy: -75.776794 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -277.175273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.175273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.175273 (E_RNA) where: Base-Base interactions energy: -194.498 where: short stacking energy: -79.457 Base-Backbone interact. energy: -0.042 local terms energy: -82.635930 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -21.800 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: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -265.089424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.089424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.089424 (E_RNA) where: Base-Base interactions energy: -194.970 where: short stacking energy: -81.134 Base-Backbone interact. energy: -0.000 local terms energy: -71.406895 where: bonds (distance) C4'-P energy: -8.491 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -268.242503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.242503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.242503 (E_RNA) where: Base-Base interactions energy: -192.373 where: short stacking energy: -76.306 Base-Backbone interact. energy: -0.281 local terms energy: -76.229746 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -260.154521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.154521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.154521 (E_RNA) where: Base-Base interactions energy: -190.383 where: short stacking energy: -76.840 Base-Backbone interact. energy: -0.001 local terms energy: -69.771175 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -250.822096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.822096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.822096 (E_RNA) where: Base-Base interactions energy: -187.195 where: short stacking energy: -76.691 Base-Backbone interact. energy: -0.492 local terms energy: -65.598874 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -216.772130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.772130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.772130 (E_RNA) where: Base-Base interactions energy: -159.068 where: short stacking energy: -61.198 Base-Backbone interact. energy: -0.004 local terms energy: -59.570284 where: bonds (distance) C4'-P energy: -10.197 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: 1.484 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -282.611036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.611036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.611036 (E_RNA) where: Base-Base interactions energy: -202.454 where: short stacking energy: -82.503 Base-Backbone interact. energy: -0.576 local terms energy: -79.945993 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -278.523120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.523120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.523120 (E_RNA) where: Base-Base interactions energy: -199.758 where: short stacking energy: -84.120 Base-Backbone interact. energy: -0.000 local terms energy: -78.764622 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -22.701 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: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -271.984028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.984028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.984028 (E_RNA) where: Base-Base interactions energy: -200.988 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.575 local terms energy: -71.877943 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -22.151 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: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -270.595952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.595952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.595952 (E_RNA) where: Base-Base interactions energy: -192.602 where: short stacking energy: -77.449 Base-Backbone interact. energy: -0.001 local terms energy: -77.992078 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -18.893 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: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -267.720643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.720643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.720643 (E_RNA) where: Base-Base interactions energy: -198.109 where: short stacking energy: -81.636 Base-Backbone interact. energy: -0.000 local terms energy: -70.064638 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -259.037240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.037240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.037240 (E_RNA) where: Base-Base interactions energy: -196.251 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.011 local terms energy: -64.114566 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -9.347 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -266.831545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.831545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.831545 (E_RNA) where: Base-Base interactions energy: -192.898 where: short stacking energy: -77.309 Base-Backbone interact. energy: -0.041 local terms energy: -74.582781 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -258.825983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.825983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.825983 (E_RNA) where: Base-Base interactions energy: -188.232 where: short stacking energy: -75.883 Base-Backbone interact. energy: -0.004 local terms energy: -71.946772 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -257.483221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.483221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.483221 (E_RNA) where: Base-Base interactions energy: -185.332 where: short stacking energy: -74.041 Base-Backbone interact. energy: -0.620 local terms energy: -71.531355 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -13.128 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: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -246.747222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.747222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.747222 (E_RNA) where: Base-Base interactions energy: -177.538 where: short stacking energy: -69.778 Base-Backbone interact. energy: -0.000 local terms energy: -70.774919 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -280.080347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.080347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.080347 (E_RNA) where: Base-Base interactions energy: -208.289 where: short stacking energy: -81.112 Base-Backbone interact. energy: -0.000 local terms energy: -72.290372 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -278.330485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.330485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.330485 (E_RNA) where: Base-Base interactions energy: -198.335 where: short stacking energy: -81.143 Base-Backbone interact. energy: -0.000 local terms energy: -79.995426 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -273.906552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.906552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.906552 (E_RNA) where: Base-Base interactions energy: -198.871 where: short stacking energy: -82.131 Base-Backbone interact. energy: -0.290 local terms energy: -74.745517 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -269.853743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.853743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.853743 (E_RNA) where: Base-Base interactions energy: -192.309 where: short stacking energy: -80.961 Base-Backbone interact. energy: -0.260 local terms energy: -77.284238 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -265.116552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.116552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.116552 (E_RNA) where: Base-Base interactions energy: -193.422 where: short stacking energy: -76.975 Base-Backbone interact. energy: -0.000 local terms energy: -71.786846 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -260.323999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.323999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.323999 (E_RNA) where: Base-Base interactions energy: -189.373 where: short stacking energy: -67.629 Base-Backbone interact. energy: -0.004 local terms energy: -70.946914 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -260.898659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.898659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.898659 (E_RNA) where: Base-Base interactions energy: -189.066 where: short stacking energy: -77.714 Base-Backbone interact. energy: -0.002 local terms energy: -71.887565 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -263.347518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.347518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.347518 (E_RNA) where: Base-Base interactions energy: -185.801 where: short stacking energy: -77.350 Base-Backbone interact. energy: -0.412 local terms energy: -77.533033 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -247.668224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.668224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.668224 (E_RNA) where: Base-Base interactions energy: -182.771 where: short stacking energy: -72.495 Base-Backbone interact. energy: -0.002 local terms energy: -65.045334 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -255.265411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.265411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.265411 (E_RNA) where: Base-Base interactions energy: -191.290 where: short stacking energy: -79.232 Base-Backbone interact. energy: -0.003 local terms energy: -63.972990 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -279.523755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.523755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.523755 (E_RNA) where: Base-Base interactions energy: -198.640 where: short stacking energy: -83.432 Base-Backbone interact. energy: -0.001 local terms energy: -80.883328 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -281.660275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.660275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.660275 (E_RNA) where: Base-Base interactions energy: -202.861 where: short stacking energy: -82.298 Base-Backbone interact. energy: -0.041 local terms energy: -78.758544 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -277.676559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.676559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.676559 (E_RNA) where: Base-Base interactions energy: -204.401 where: short stacking energy: -81.719 Base-Backbone interact. energy: -0.001 local terms energy: -73.274716 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -10.861 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -276.042652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.042652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.042652 (E_RNA) where: Base-Base interactions energy: -195.506 where: short stacking energy: -80.602 Base-Backbone interact. energy: -0.006 local terms energy: -80.530746 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -270.677079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.677079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.677079 (E_RNA) where: Base-Base interactions energy: -197.760 where: short stacking energy: -79.077 Base-Backbone interact. energy: -0.000 local terms energy: -72.916686 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -267.175315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.175315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.175315 (E_RNA) where: Base-Base interactions energy: -191.388 where: short stacking energy: -77.889 Base-Backbone interact. energy: -0.004 local terms energy: -75.783452 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -21.533 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: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -261.837182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.837182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.837182 (E_RNA) where: Base-Base interactions energy: -189.770 where: short stacking energy: -78.325 Base-Backbone interact. energy: -0.001 local terms energy: -72.066470 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -22.906 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: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -256.339433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.339433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.339433 (E_RNA) where: Base-Base interactions energy: -186.753 where: short stacking energy: -73.248 Base-Backbone interact. energy: -0.012 local terms energy: -69.574810 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -250.755937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.755937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.755937 (E_RNA) where: Base-Base interactions energy: -183.009 where: short stacking energy: -75.972 Base-Backbone interact. energy: -0.000 local terms energy: -67.853695 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -244.823922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.823922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.823922 (E_RNA) where: Base-Base interactions energy: -188.822 where: short stacking energy: -70.402 Base-Backbone interact. energy: -0.575 local terms energy: -55.427748 where: bonds (distance) C4'-P energy: -2.664 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -278.124832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.124832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.124832 (E_RNA) where: Base-Base interactions energy: -204.516 where: short stacking energy: -81.266 Base-Backbone interact. energy: -0.001 local terms energy: -73.607891 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -20.178 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: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -277.088861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.088861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.088861 (E_RNA) where: Base-Base interactions energy: -202.642 where: short stacking energy: -85.052 Base-Backbone interact. energy: -0.000 local terms energy: -74.446095 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -276.378011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.378011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.378011 (E_RNA) where: Base-Base interactions energy: -201.176 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.280 local terms energy: -74.921937 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -272.050899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.050899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.050899 (E_RNA) where: Base-Base interactions energy: -199.198 where: short stacking energy: -81.475 Base-Backbone interact. energy: -0.731 local terms energy: -72.121920 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -22.519 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: 470 Temperature: 1.100000 Total energy: -268.962305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.962305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.962305 (E_RNA) where: Base-Base interactions energy: -198.917 where: short stacking energy: -80.539 Base-Backbone interact. energy: -0.000 local terms energy: -70.045602 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -20.294 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: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -265.936082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.936082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.936082 (E_RNA) where: Base-Base interactions energy: -195.267 where: short stacking energy: -79.332 Base-Backbone interact. energy: -0.000 local terms energy: -71.980544 where: bonds (distance) C4'-P energy: -9.881 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -258.766394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.766394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.766394 (E_RNA) where: Base-Base interactions energy: -189.560 where: short stacking energy: -76.665 Base-Backbone interact. energy: -0.255 local terms energy: -68.951999 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -10.824 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: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -261.016574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.016574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.016574 (E_RNA) where: Base-Base interactions energy: -191.340 where: short stacking energy: -73.730 Base-Backbone interact. energy: -0.001 local terms energy: -69.676453 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -259.838576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.838576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.838576 (E_RNA) where: Base-Base interactions energy: -183.096 where: short stacking energy: -71.256 Base-Backbone interact. energy: -0.009 local terms energy: -77.224847 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -254.701797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.701797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.701797 (E_RNA) where: Base-Base interactions energy: -196.988 where: short stacking energy: -78.687 Base-Backbone interact. energy: -0.041 local terms energy: -57.672315 where: bonds (distance) C4'-P energy: 0.830 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -22.146 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: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -283.468494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.468494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.468494 (E_RNA) where: Base-Base interactions energy: -202.147 where: short stacking energy: -82.666 Base-Backbone interact. energy: -0.000 local terms energy: -81.321664 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -281.716673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.716673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.716673 (E_RNA) where: Base-Base interactions energy: -203.651 where: short stacking energy: -83.445 Base-Backbone interact. energy: -0.000 local terms energy: -78.203252 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -278.718176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.718176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.718176 (E_RNA) where: Base-Base interactions energy: -197.643 where: short stacking energy: -80.152 Base-Backbone interact. energy: -0.000 local terms energy: -81.094648 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -272.975082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.975082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.975082 (E_RNA) where: Base-Base interactions energy: -194.285 where: short stacking energy: -83.235 Base-Backbone interact. energy: -0.000 local terms energy: -78.690157 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -21.677 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -266.946285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.946285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.946285 (E_RNA) where: Base-Base interactions energy: -193.698 where: short stacking energy: -78.627 Base-Backbone interact. energy: -0.002 local terms energy: -73.646593 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -11.176 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -266.205675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.205675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.205675 (E_RNA) where: Base-Base interactions energy: -191.008 where: short stacking energy: -80.009 Base-Backbone interact. energy: 0.789 local terms energy: -75.986477 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -263.142555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.142555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.142555 (E_RNA) where: Base-Base interactions energy: -192.036 where: short stacking energy: -78.157 Base-Backbone interact. energy: -0.000 local terms energy: -71.449903 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -263.676802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.676802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.676802 (E_RNA) where: Base-Base interactions energy: -188.583 where: short stacking energy: -75.132 Base-Backbone interact. energy: -0.722 local terms energy: -74.371860 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -9.482 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: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -264.082282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.082282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.082282 (E_RNA) where: Base-Base interactions energy: -192.389 where: short stacking energy: -81.244 Base-Backbone interact. energy: -0.001 local terms energy: -72.337584 where: bonds (distance) C4'-P energy: -6.785 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -252.126678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.126678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.126678 (E_RNA) where: Base-Base interactions energy: -179.577 where: short stacking energy: -76.949 Base-Backbone interact. energy: -0.000 local terms energy: -73.244236 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -8.604 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: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -281.737689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.737689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.737689 (E_RNA) where: Base-Base interactions energy: -203.651 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.001 local terms energy: -78.085797 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -22.138 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: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -282.119280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.119280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.119280 (E_RNA) where: Base-Base interactions energy: -202.938 where: short stacking energy: -83.683 Base-Backbone interact. energy: -0.243 local terms energy: -78.938473 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -22.499 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: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -277.522977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.522977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.522977 (E_RNA) where: Base-Base interactions energy: -196.650 where: short stacking energy: -80.981 Base-Backbone interact. energy: -0.001 local terms energy: -80.871845 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -272.173823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.173823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.173823 (E_RNA) where: Base-Base interactions energy: -197.161 where: short stacking energy: -80.926 Base-Backbone interact. energy: -0.578 local terms energy: -77.186911 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -12.789 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: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -264.948169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.948169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.948169 (E_RNA) where: Base-Base interactions energy: -190.951 where: short stacking energy: -75.172 Base-Backbone interact. energy: -0.882 local terms energy: -73.238330 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -255.572560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.572560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.572560 (E_RNA) where: Base-Base interactions energy: -185.268 where: short stacking energy: -76.090 Base-Backbone interact. energy: -0.000 local terms energy: -72.225902 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -8.254 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -263.284669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.284669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.284669 (E_RNA) where: Base-Base interactions energy: -193.865 where: short stacking energy: -77.818 Base-Backbone interact. energy: -0.003 local terms energy: -69.416237 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -257.554161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.554161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.554161 (E_RNA) where: Base-Base interactions energy: -195.282 where: short stacking energy: -77.837 Base-Backbone interact. energy: -0.002 local terms energy: -62.270493 where: bonds (distance) C4'-P energy: -7.378 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -238.776756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.776756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.776756 (E_RNA) where: Base-Base interactions energy: -167.018 where: short stacking energy: -66.513 Base-Backbone interact. energy: -0.076 local terms energy: -72.282994 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -255.698912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.698912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.698912 (E_RNA) where: Base-Base interactions energy: -186.321 where: short stacking energy: -78.476 Base-Backbone interact. energy: -0.004 local terms energy: -69.373265 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -283.816166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.816166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.816166 (E_RNA) where: Base-Base interactions energy: -199.623 where: short stacking energy: -81.248 Base-Backbone interact. energy: -0.002 local terms energy: -84.191199 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -280.269916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.269916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.269916 (E_RNA) where: Base-Base interactions energy: -204.073 where: short stacking energy: -84.085 Base-Backbone interact. energy: -0.000 local terms energy: -76.196552 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -272.354712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.354712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.354712 (E_RNA) where: Base-Base interactions energy: -198.794 where: short stacking energy: -82.355 Base-Backbone interact. energy: -0.001 local terms energy: -73.560190 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -267.842978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.842978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.842978 (E_RNA) where: Base-Base interactions energy: -197.027 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.122 local terms energy: -71.039528 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -272.080790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.080790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.080790 (E_RNA) where: Base-Base interactions energy: -200.231 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.042 local terms energy: -73.473948 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -266.581282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.581282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.581282 (E_RNA) where: Base-Base interactions energy: -189.763 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.771 local terms energy: -76.047745 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -257.562981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.562981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.562981 (E_RNA) where: Base-Base interactions energy: -188.767 where: short stacking energy: -78.307 Base-Backbone interact. energy: -0.169 local terms energy: -69.012533 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -259.567266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.567266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.567266 (E_RNA) where: Base-Base interactions energy: -191.709 where: short stacking energy: -74.711 Base-Backbone interact. energy: -0.000 local terms energy: -67.858620 where: bonds (distance) C4'-P energy: -9.054 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -254.784364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.784364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.784364 (E_RNA) where: Base-Base interactions energy: -182.249 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.000 local terms energy: -72.535558 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -255.713642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.713642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.713642 (E_RNA) where: Base-Base interactions energy: -187.860 where: short stacking energy: -73.591 Base-Backbone interact. energy: -0.175 local terms energy: -67.776450 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -280.523381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.523381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.523381 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -80.312 Base-Backbone interact. energy: -0.000 local terms energy: -80.166302 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -275.868818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.868818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.868818 (E_RNA) where: Base-Base interactions energy: -194.258 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.854 local terms energy: -80.756826 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -278.409197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.409197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.409197 (E_RNA) where: Base-Base interactions energy: -197.195 where: short stacking energy: -81.277 Base-Backbone interact. energy: -0.079 local terms energy: -81.674400 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -271.692928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.692928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.692928 (E_RNA) where: Base-Base interactions energy: -195.923 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.000 local terms energy: -75.807871 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -264.971677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.971677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.971677 (E_RNA) where: Base-Base interactions energy: -197.057 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.001 local terms energy: -67.913813 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -20.641 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: 474 Temperature: 1.150000 Total energy: -265.152380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.152380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.152380 (E_RNA) where: Base-Base interactions energy: -192.120 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.000 local terms energy: -73.032749 where: bonds (distance) C4'-P energy: -9.405 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -20.036 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: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -266.318275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.318275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.318275 (E_RNA) where: Base-Base interactions energy: -195.264 where: short stacking energy: -79.584 Base-Backbone interact. energy: -0.006 local terms energy: -71.047840 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -19.360 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: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -261.990883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.990883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.990883 (E_RNA) where: Base-Base interactions energy: -187.818 where: short stacking energy: -75.554 Base-Backbone interact. energy: -0.575 local terms energy: -73.824560 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -267.221290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.221290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.221290 (E_RNA) where: Base-Base interactions energy: -193.623 where: short stacking energy: -80.335 Base-Backbone interact. energy: -0.630 local terms energy: -73.508624 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -254.982808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.982808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.982808 (E_RNA) where: Base-Base interactions energy: -181.317 where: short stacking energy: -78.329 Base-Backbone interact. energy: -0.054 local terms energy: -73.611797 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -280.897845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.897845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.897845 (E_RNA) where: Base-Base interactions energy: -196.365 where: short stacking energy: -80.301 Base-Backbone interact. energy: -0.197 local terms energy: -84.335819 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -285.769485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.769485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.769485 (E_RNA) where: Base-Base interactions energy: -201.771 where: short stacking energy: -83.094 Base-Backbone interact. energy: -0.002 local terms energy: -84.021668 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -276.733632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.733632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.733632 (E_RNA) where: Base-Base interactions energy: -195.943 where: short stacking energy: -76.915 Base-Backbone interact. energy: -0.000 local terms energy: -80.790204 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -271.059552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.059552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.059552 (E_RNA) where: Base-Base interactions energy: -196.483 where: short stacking energy: -78.959 Base-Backbone interact. energy: -0.165 local terms energy: -74.411335 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -269.069539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.069539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.069539 (E_RNA) where: Base-Base interactions energy: -198.201 where: short stacking energy: -81.009 Base-Backbone interact. energy: -0.289 local terms energy: -70.629477 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -12.182 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: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -270.329148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.329148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.329148 (E_RNA) where: Base-Base interactions energy: -191.575 where: short stacking energy: -80.567 Base-Backbone interact. energy: -0.589 local terms energy: -79.650915 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -264.125898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.125898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.125898 (E_RNA) where: Base-Base interactions energy: -194.243 where: short stacking energy: -82.327 Base-Backbone interact. energy: -0.003 local terms energy: -70.763142 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -7.892 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -249.449336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.449336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.449336 (E_RNA) where: Base-Base interactions energy: -182.776 where: short stacking energy: -74.697 Base-Backbone interact. energy: -0.003 local terms energy: -71.968649 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -248.845316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.845316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.845316 (E_RNA) where: Base-Base interactions energy: -187.011 where: short stacking energy: -74.468 Base-Backbone interact. energy: -0.000 local terms energy: -62.323809 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -9.920 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -264.221743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.221743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.221743 (E_RNA) where: Base-Base interactions energy: -188.015 where: short stacking energy: -78.598 Base-Backbone interact. energy: -0.401 local terms energy: -75.805707 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -22.936 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: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -281.992726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.992726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.992726 (E_RNA) where: Base-Base interactions energy: -198.539 where: short stacking energy: -81.565 Base-Backbone interact. energy: -0.001 local terms energy: -83.452853 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -276.872184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.872184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.872184 (E_RNA) where: Base-Base interactions energy: -198.595 where: short stacking energy: -82.079 Base-Backbone interact. energy: -0.000 local terms energy: -78.276856 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -12.933 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: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -275.617687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.617687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.617687 (E_RNA) where: Base-Base interactions energy: -202.388 where: short stacking energy: -79.763 Base-Backbone interact. energy: -0.000 local terms energy: -73.229569 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -22.345 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -260.702721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.702721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.702721 (E_RNA) where: Base-Base interactions energy: -195.644 where: short stacking energy: -74.421 Base-Backbone interact. energy: -0.374 local terms energy: -64.685184 where: bonds (distance) C4'-P energy: -9.220 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -276.285719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.285719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.285719 (E_RNA) where: Base-Base interactions energy: -203.493 where: short stacking energy: -83.676 Base-Backbone interact. energy: -0.000 local terms energy: -72.958345 where: bonds (distance) C4'-P energy: -8.354 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -263.867348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.867348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.867348 (E_RNA) where: Base-Base interactions energy: -191.003 where: short stacking energy: -78.349 Base-Backbone interact. energy: -0.001 local terms energy: -72.863616 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -20.861 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: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -261.462200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.462200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.462200 (E_RNA) where: Base-Base interactions energy: -192.501 where: short stacking energy: -79.512 Base-Backbone interact. energy: -0.001 local terms energy: -68.960376 where: bonds (distance) C4'-P energy: -6.214 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -228.882769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.882769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.882769 (E_RNA) where: Base-Base interactions energy: -166.537 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.103 local terms energy: -62.526787 where: bonds (distance) C4'-P energy: -9.240 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -229.231777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.231777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.231777 (E_RNA) where: Base-Base interactions energy: -158.638 where: short stacking energy: -65.720 Base-Backbone interact. energy: -0.000 local terms energy: -71.508436 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -9.971 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: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -248.971252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.971252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.971252 (E_RNA) where: Base-Base interactions energy: -178.457 where: short stacking energy: -75.692 Base-Backbone interact. energy: -0.122 local terms energy: -70.391656 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -281.155595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.155595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.155595 (E_RNA) where: Base-Base interactions energy: -206.275 where: short stacking energy: -82.508 Base-Backbone interact. energy: -0.000 local terms energy: -74.880457 where: bonds (distance) C4'-P energy: -7.414 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -281.260845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.260845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.260845 (E_RNA) where: Base-Base interactions energy: -200.212 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.000 local terms energy: -81.048653 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -273.748435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.748435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.748435 (E_RNA) where: Base-Base interactions energy: -200.832 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.000 local terms energy: -72.916218 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -19.803 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: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -277.529756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.529756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.529756 (E_RNA) where: Base-Base interactions energy: -199.437 where: short stacking energy: -79.297 Base-Backbone interact. energy: -0.591 local terms energy: -77.502167 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -22.317 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: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -265.113414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.113414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.113414 (E_RNA) where: Base-Base interactions energy: -197.482 where: short stacking energy: -69.080 Base-Backbone interact. energy: -0.002 local terms energy: -67.629653 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -15.352 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: 477 Temperature: 1.150000 Total energy: -263.543446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.543446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.543446 (E_RNA) where: Base-Base interactions energy: -195.203 where: short stacking energy: -77.816 Base-Backbone interact. energy: -0.000 local terms energy: -69.842731 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -257.918402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.918402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.918402 (E_RNA) where: Base-Base interactions energy: -185.985 where: short stacking energy: -75.125 Base-Backbone interact. energy: -0.000 local terms energy: -71.932648 where: bonds (distance) C4'-P energy: -9.848 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -12.419 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: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -257.628226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.628226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.628226 (E_RNA) where: Base-Base interactions energy: -186.093 where: short stacking energy: -75.937 Base-Backbone interact. energy: -0.001 local terms energy: -71.535073 where: bonds (distance) C4'-P energy: -9.207 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -255.072096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.072096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.072096 (E_RNA) where: Base-Base interactions energy: -189.554 where: short stacking energy: -77.516 Base-Backbone interact. energy: -0.001 local terms energy: -65.796513 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -8.000 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: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -255.184951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.184951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.184951 (E_RNA) where: Base-Base interactions energy: -191.055 where: short stacking energy: -77.285 Base-Backbone interact. energy: -0.217 local terms energy: -64.376707 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -286.728877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.728877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.728877 (E_RNA) where: Base-Base interactions energy: -205.710 where: short stacking energy: -84.484 Base-Backbone interact. energy: -0.000 local terms energy: -81.018495 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -276.189297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.189297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.189297 (E_RNA) where: Base-Base interactions energy: -195.609 where: short stacking energy: -76.166 Base-Backbone interact. energy: -0.000 local terms energy: -80.579965 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -274.923618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.923618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.923618 (E_RNA) where: Base-Base interactions energy: -203.992 where: short stacking energy: -79.606 Base-Backbone interact. energy: -0.000 local terms energy: -70.931556 where: bonds (distance) C4'-P energy: -5.869 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -274.853784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.853784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.853784 (E_RNA) where: Base-Base interactions energy: -199.159 where: short stacking energy: -78.963 Base-Backbone interact. energy: -0.000 local terms energy: -75.694262 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -265.311965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.311965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.311965 (E_RNA) where: Base-Base interactions energy: -192.970 where: short stacking energy: -80.073 Base-Backbone interact. energy: -0.042 local terms energy: -72.706090 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -264.214584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.214584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.214584 (E_RNA) where: Base-Base interactions energy: -193.752 where: short stacking energy: -80.318 Base-Backbone interact. energy: -0.009 local terms energy: -70.453937 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -269.096123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.096123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.096123 (E_RNA) where: Base-Base interactions energy: -190.070 where: short stacking energy: -77.097 Base-Backbone interact. energy: -0.000 local terms energy: -79.482221 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -263.661113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.661113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.661113 (E_RNA) where: Base-Base interactions energy: -193.206 where: short stacking energy: -78.915 Base-Backbone interact. energy: -0.124 local terms energy: -70.331939 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -255.373031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.373031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.373031 (E_RNA) where: Base-Base interactions energy: -186.272 where: short stacking energy: -63.422 Base-Backbone interact. energy: -0.034 local terms energy: -69.089969 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -256.956143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.956143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.956143 (E_RNA) where: Base-Base interactions energy: -194.779 where: short stacking energy: -80.331 Base-Backbone interact. energy: -0.001 local terms energy: -62.176098 where: bonds (distance) C4'-P energy: -9.091 bonds (distance) P-C4' energy: -8.593 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -283.287954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.287954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.287954 (E_RNA) where: Base-Base interactions energy: -202.889 where: short stacking energy: -84.359 Base-Backbone interact. energy: -0.163 local terms energy: -80.534310 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -283.899982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.899982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.899982 (E_RNA) where: Base-Base interactions energy: -202.082 where: short stacking energy: -83.111 Base-Backbone interact. energy: -0.000 local terms energy: -81.817706 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -21.937 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: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -276.583290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.583290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.583290 (E_RNA) where: Base-Base interactions energy: -200.106 where: short stacking energy: -81.224 Base-Backbone interact. energy: -0.628 local terms energy: -75.849246 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -11.668 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -272.994624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.994624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.994624 (E_RNA) where: Base-Base interactions energy: -195.873 where: short stacking energy: -80.473 Base-Backbone interact. energy: -0.239 local terms energy: -77.668669 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -271.335880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.335880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.335880 (E_RNA) where: Base-Base interactions energy: -192.412 where: short stacking energy: -80.704 Base-Backbone interact. energy: -0.497 local terms energy: -78.914966 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -265.251259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.251259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.251259 (E_RNA) where: Base-Base interactions energy: -192.800 where: short stacking energy: -80.116 Base-Backbone interact. energy: -0.005 local terms energy: -72.445851 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -9.380 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: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -259.491979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.491979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.491979 (E_RNA) where: Base-Base interactions energy: -187.003 where: short stacking energy: -75.554 Base-Backbone interact. energy: -0.000 local terms energy: -72.488447 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -21.610 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -248.403993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.403993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.403993 (E_RNA) where: Base-Base interactions energy: -185.161 where: short stacking energy: -63.009 Base-Backbone interact. energy: -0.297 local terms energy: -63.282741 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -232.143689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.143689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.143689 (E_RNA) where: Base-Base interactions energy: -172.142 where: short stacking energy: -66.526 Base-Backbone interact. energy: -0.000 local terms energy: -60.001318 where: bonds (distance) C4'-P energy: -6.324 bonds (distance) P-C4' energy: -10.086 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -10.095 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: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -260.356707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.356707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.356707 (E_RNA) where: Base-Base interactions energy: -187.780 where: short stacking energy: -77.313 Base-Backbone interact. energy: -0.486 local terms energy: -72.271867 where: bonds (distance) C4'-P energy: -8.143 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -280.088144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.088144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.088144 (E_RNA) where: Base-Base interactions energy: -199.674 where: short stacking energy: -82.691 Base-Backbone interact. energy: -0.124 local terms energy: -80.290156 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -278.576069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.576069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.576069 (E_RNA) where: Base-Base interactions energy: -196.623 where: short stacking energy: -79.695 Base-Backbone interact. energy: -0.579 local terms energy: -81.374219 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -275.702105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.702105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.702105 (E_RNA) where: Base-Base interactions energy: -199.403 where: short stacking energy: -81.468 Base-Backbone interact. energy: -0.002 local terms energy: -76.297309 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -272.127812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.127812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.127812 (E_RNA) where: Base-Base interactions energy: -195.991 where: short stacking energy: -82.667 Base-Backbone interact. energy: -0.041 local terms energy: -76.095621 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -277.595315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.595315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.595315 (E_RNA) where: Base-Base interactions energy: -200.330 where: short stacking energy: -82.463 Base-Backbone interact. energy: -0.004 local terms energy: -77.912432 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -261.470225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.470225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.470225 (E_RNA) where: Base-Base interactions energy: -194.855 where: short stacking energy: -79.603 Base-Backbone interact. energy: -0.000 local terms energy: -66.848818 where: bonds (distance) C4'-P energy: -6.212 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -13.007 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: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -250.143925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.143925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.143925 (E_RNA) where: Base-Base interactions energy: -189.238 where: short stacking energy: -68.575 Base-Backbone interact. energy: -0.058 local terms energy: -60.847562 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -6.932 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: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -257.371727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.371727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.371727 (E_RNA) where: Base-Base interactions energy: -188.373 where: short stacking energy: -81.779 Base-Backbone interact. energy: -0.001 local terms energy: -70.257660 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -217.989578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.989578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.989578 (E_RNA) where: Base-Base interactions energy: -147.724 where: short stacking energy: -62.833 Base-Backbone interact. energy: -0.063 local terms energy: -71.568143 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -239.804154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.804154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.804154 (E_RNA) where: Base-Base interactions energy: -167.171 where: short stacking energy: -66.560 Base-Backbone interact. energy: -0.497 local terms energy: -72.136269 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -282.589310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.589310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.589310 (E_RNA) where: Base-Base interactions energy: -201.421 where: short stacking energy: -81.122 Base-Backbone interact. energy: -0.999 local terms energy: -80.224719 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -9.642 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: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -281.241888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.241888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.241888 (E_RNA) where: Base-Base interactions energy: -199.800 where: short stacking energy: -82.366 Base-Backbone interact. energy: -0.000 local terms energy: -81.441356 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -20.720 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: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -276.523586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.523586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.523586 (E_RNA) where: Base-Base interactions energy: -198.330 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.000 local terms energy: -78.380533 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -269.316629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.316629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.316629 (E_RNA) where: Base-Base interactions energy: -195.784 where: short stacking energy: -78.613 Base-Backbone interact. energy: -0.240 local terms energy: -73.292246 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -22.717 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: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -273.396032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.396032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.396032 (E_RNA) where: Base-Base interactions energy: -199.023 where: short stacking energy: -80.322 Base-Backbone interact. energy: -0.309 local terms energy: -75.352942 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -271.665635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.665635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.665635 (E_RNA) where: Base-Base interactions energy: -197.307 where: short stacking energy: -84.493 Base-Backbone interact. energy: -0.001 local terms energy: -74.357969 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -264.310934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.310934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.310934 (E_RNA) where: Base-Base interactions energy: -199.780 where: short stacking energy: -69.643 Base-Backbone interact. energy: -0.031 local terms energy: -64.500205 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -9.319 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -250.738228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.738228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.738228 (E_RNA) where: Base-Base interactions energy: -184.193 where: short stacking energy: -76.206 Base-Backbone interact. energy: -0.004 local terms energy: -66.541380 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -6.945 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -218.584980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.584980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.584980 (E_RNA) where: Base-Base interactions energy: -162.566 where: short stacking energy: -63.887 Base-Backbone interact. energy: -0.115 local terms energy: -58.050577 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -6.456 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -14.870 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: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -251.082031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.082031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.082031 (E_RNA) where: Base-Base interactions energy: -182.317 where: short stacking energy: -73.367 Base-Backbone interact. energy: -0.002 local terms energy: -68.763100 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -277.420431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.420431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.420431 (E_RNA) where: Base-Base interactions energy: -202.611 where: short stacking energy: -83.517 Base-Backbone interact. energy: -0.619 local terms energy: -74.190945 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -9.625 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: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -272.249790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.249790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.249790 (E_RNA) where: Base-Base interactions energy: -193.407 where: short stacking energy: -81.416 Base-Backbone interact. energy: -0.527 local terms energy: -78.341907 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -283.165610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.165610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.165610 (E_RNA) where: Base-Base interactions energy: -205.611 where: short stacking energy: -83.280 Base-Backbone interact. energy: -0.000 local terms energy: -77.913849 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -276.409229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.409229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.409229 (E_RNA) where: Base-Base interactions energy: -203.534 where: short stacking energy: -83.475 Base-Backbone interact. energy: -0.000 local terms energy: -72.875395 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -271.121317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.121317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.121317 (E_RNA) where: Base-Base interactions energy: -193.168 where: short stacking energy: -79.621 Base-Backbone interact. energy: -0.003 local terms energy: -77.949995 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -265.978441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.978441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.978441 (E_RNA) where: Base-Base interactions energy: -191.119 where: short stacking energy: -76.680 Base-Backbone interact. energy: -0.000 local terms energy: -74.874153 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -259.389849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.389849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.389849 (E_RNA) where: Base-Base interactions energy: -191.259 where: short stacking energy: -71.759 Base-Backbone interact. energy: -0.033 local terms energy: -68.097846 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -260.350330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.350330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.350330 (E_RNA) where: Base-Base interactions energy: -198.238 where: short stacking energy: -79.337 Base-Backbone interact. energy: -0.156 local terms energy: -61.956461 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -19.803 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: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -255.682276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.682276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.682276 (E_RNA) where: Base-Base interactions energy: -182.966 where: short stacking energy: -77.444 Base-Backbone interact. energy: 1.560 local terms energy: -75.369688 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -251.166995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.166995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.166995 (E_RNA) where: Base-Base interactions energy: -180.072 where: short stacking energy: -72.590 Base-Backbone interact. energy: -0.000 local terms energy: -72.962923 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -274.291203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.291203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.291203 (E_RNA) where: Base-Base interactions energy: -195.644 where: short stacking energy: -81.156 Base-Backbone interact. energy: -0.216 local terms energy: -78.468694 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -277.865344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.865344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.865344 (E_RNA) where: Base-Base interactions energy: -195.052 where: short stacking energy: -83.509 Base-Backbone interact. energy: -0.000 local terms energy: -83.335890 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -13.248 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: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -276.259306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.259306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.259306 (E_RNA) where: Base-Base interactions energy: -199.962 where: short stacking energy: -82.976 Base-Backbone interact. energy: -0.282 local terms energy: -76.448602 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -270.403204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.403204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.403204 (E_RNA) where: Base-Base interactions energy: -198.307 where: short stacking energy: -77.718 Base-Backbone interact. energy: -0.001 local terms energy: -72.095018 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -270.456094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.456094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.456094 (E_RNA) where: Base-Base interactions energy: -198.304 where: short stacking energy: -78.031 Base-Backbone interact. energy: -0.002 local terms energy: -72.456644 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -259.418608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.418608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.418608 (E_RNA) where: Base-Base interactions energy: -198.736 where: short stacking energy: -67.891 Base-Backbone interact. energy: -0.069 local terms energy: -64.020025 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -10.028 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -261.354153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.354153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.354153 (E_RNA) where: Base-Base interactions energy: -186.200 where: short stacking energy: -75.265 Base-Backbone interact. energy: -0.008 local terms energy: -75.145901 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -21.404 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: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -262.458561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.458561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.458561 (E_RNA) where: Base-Base interactions energy: -188.586 where: short stacking energy: -80.706 Base-Backbone interact. energy: -0.000 local terms energy: -75.556552 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -259.625540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.625540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.625540 (E_RNA) where: Base-Base interactions energy: -191.809 where: short stacking energy: -77.556 Base-Backbone interact. energy: -0.334 local terms energy: -67.988766 where: bonds (distance) C4'-P energy: -9.591 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -220.048813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.048813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.048813 (E_RNA) where: Base-Base interactions energy: -166.088 where: short stacking energy: -61.524 Base-Backbone interact. energy: -0.698 local terms energy: -54.185390 where: bonds (distance) C4'-P energy: -7.177 bonds (distance) P-C4' energy: -10.815 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -283.090025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.090025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.090025 (E_RNA) where: Base-Base interactions energy: -197.701 where: short stacking energy: -78.958 Base-Backbone interact. energy: -0.042 local terms energy: -85.347829 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -275.625433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.625433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.625433 (E_RNA) where: Base-Base interactions energy: -198.536 where: short stacking energy: -80.226 Base-Backbone interact. energy: -0.013 local terms energy: -77.076437 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -273.767790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.767790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.767790 (E_RNA) where: Base-Base interactions energy: -200.263 where: short stacking energy: -79.808 Base-Backbone interact. energy: -0.041 local terms energy: -73.463404 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -12.253 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: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -273.534242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.534242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.534242 (E_RNA) where: Base-Base interactions energy: -196.190 where: short stacking energy: -79.831 Base-Backbone interact. energy: -0.000 local terms energy: -77.501247 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -258.412055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.412055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.412055 (E_RNA) where: Base-Base interactions energy: -190.829 where: short stacking energy: -70.900 Base-Backbone interact. energy: -0.173 local terms energy: -68.823988 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -269.934557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.934557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.934557 (E_RNA) where: Base-Base interactions energy: -192.750 where: short stacking energy: -79.947 Base-Backbone interact. energy: -0.000 local terms energy: -77.184296 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -262.791383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.791383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.791383 (E_RNA) where: Base-Base interactions energy: -186.731 where: short stacking energy: -71.521 Base-Backbone interact. energy: -0.001 local terms energy: -76.059865 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -20.759 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: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -252.710305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.710305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.710305 (E_RNA) where: Base-Base interactions energy: -181.677 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.161 local terms energy: -71.430686 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -163.787448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.787448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.787448 (E_RNA) where: Base-Base interactions energy: -106.423 where: short stacking energy: -42.207 Base-Backbone interact. energy: -0.583 local terms energy: -57.394171 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -221.957879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.957879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.957879 (E_RNA) where: Base-Base interactions energy: -159.337 where: short stacking energy: -68.684 Base-Backbone interact. energy: 0.135 local terms energy: -63.833575 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -9.413 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -16.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -283.505520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.505520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.505520 (E_RNA) where: Base-Base interactions energy: -204.785 where: short stacking energy: -85.245 Base-Backbone interact. energy: -0.000 local terms energy: -78.720469 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -12.087 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -282.807554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.807554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.807554 (E_RNA) where: Base-Base interactions energy: -204.166 where: short stacking energy: -81.726 Base-Backbone interact. energy: -0.628 local terms energy: -78.013195 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -10.260 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -271.836394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.836394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.836394 (E_RNA) where: Base-Base interactions energy: -198.896 where: short stacking energy: -83.168 Base-Backbone interact. energy: -0.001 local terms energy: -72.939403 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -19.967 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: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -266.506334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.506334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.506334 (E_RNA) where: Base-Base interactions energy: -195.619 where: short stacking energy: -76.621 Base-Backbone interact. energy: -0.002 local terms energy: -72.544707 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -266.794809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.794809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.794809 (E_RNA) where: Base-Base interactions energy: -199.019 where: short stacking energy: -78.367 Base-Backbone interact. energy: -0.041 local terms energy: -69.572806 where: bonds (distance) C4'-P energy: -7.400 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -263.793492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.793492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.793492 (E_RNA) where: Base-Base interactions energy: -186.581 where: short stacking energy: -79.403 Base-Backbone interact. energy: -0.001 local terms energy: -77.211465 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -260.572505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.572505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.572505 (E_RNA) where: Base-Base interactions energy: -189.202 where: short stacking energy: -79.066 Base-Backbone interact. energy: -0.634 local terms energy: -70.736985 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -22.123 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: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -256.542019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.542019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.542019 (E_RNA) where: Base-Base interactions energy: -190.657 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.012 local terms energy: -65.873598 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -151.537210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.537210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.537210 (E_RNA) where: Base-Base interactions energy: -97.432 where: short stacking energy: -38.981 Base-Backbone interact. energy: 0.635 local terms energy: -54.740091 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -215.139210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.139210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.139210 (E_RNA) where: Base-Base interactions energy: -153.773 where: short stacking energy: -65.139 Base-Backbone interact. energy: -0.024 local terms energy: -61.733970 where: bonds (distance) C4'-P energy: -10.158 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -283.978704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.978704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.978704 (E_RNA) where: Base-Base interactions energy: -203.356 where: short stacking energy: -82.798 Base-Backbone interact. energy: -0.575 local terms energy: -80.047696 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -21.920 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: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -278.884245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.884245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.884245 (E_RNA) where: Base-Base interactions energy: -199.482 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.606 local terms energy: -78.795539 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -282.228986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.228986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.228986 (E_RNA) where: Base-Base interactions energy: -199.834 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.279 local terms energy: -82.656325 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -272.067990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.067990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.067990 (E_RNA) where: Base-Base interactions energy: -194.007 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.002 local terms energy: -78.059312 where: bonds (distance) C4'-P energy: -10.205 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -23.239 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: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -270.684042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.684042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.684042 (E_RNA) where: Base-Base interactions energy: -200.937 where: short stacking energy: -82.257 Base-Backbone interact. energy: -0.000 local terms energy: -70.340050 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -266.733550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.733550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.733550 (E_RNA) where: Base-Base interactions energy: -191.296 where: short stacking energy: -76.712 Base-Backbone interact. energy: -0.000 local terms energy: -76.242105 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -255.534452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.534452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.534452 (E_RNA) where: Base-Base interactions energy: -184.332 where: short stacking energy: -73.388 Base-Backbone interact. energy: -0.239 local terms energy: -70.963330 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -20.969 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -260.591618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.591618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.591618 (E_RNA) where: Base-Base interactions energy: -189.405 where: short stacking energy: -73.282 Base-Backbone interact. energy: -0.001 local terms energy: -73.545022 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -226.641189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.641189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.641189 (E_RNA) where: Base-Base interactions energy: -161.176 where: short stacking energy: -65.770 Base-Backbone interact. energy: -0.062 local terms energy: -65.403633 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -174.346872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.346872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.346872 (E_RNA) where: Base-Base interactions energy: -123.221 where: short stacking energy: -49.166 Base-Backbone interact. energy: -0.713 local terms energy: -52.927494 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -8.562 flat angles P-C4'-P energy: -9.133 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: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -280.301539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.301539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.301539 (E_RNA) where: Base-Base interactions energy: -200.961 where: short stacking energy: -83.066 Base-Backbone interact. energy: -0.000 local terms energy: -79.340417 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -275.054629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.054629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.054629 (E_RNA) where: Base-Base interactions energy: -199.384 where: short stacking energy: -79.441 Base-Backbone interact. energy: -0.000 local terms energy: -75.670907 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -278.364006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.364006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.364006 (E_RNA) where: Base-Base interactions energy: -198.452 where: short stacking energy: -81.250 Base-Backbone interact. energy: -0.217 local terms energy: -79.694221 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -275.184420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.184420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.184420 (E_RNA) where: Base-Base interactions energy: -191.911 where: short stacking energy: -78.227 Base-Backbone interact. energy: -0.000 local terms energy: -83.273502 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -267.535902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.535902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.535902 (E_RNA) where: Base-Base interactions energy: -195.648 where: short stacking energy: -78.349 Base-Backbone interact. energy: -0.238 local terms energy: -71.649606 where: bonds (distance) C4'-P energy: -8.239 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -21.822 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: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -274.568271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.568271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.568271 (E_RNA) where: Base-Base interactions energy: -195.391 where: short stacking energy: -77.368 Base-Backbone interact. energy: -0.000 local terms energy: -79.176516 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -262.585626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.585626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.585626 (E_RNA) where: Base-Base interactions energy: -186.951 where: short stacking energy: -77.344 Base-Backbone interact. energy: -0.000 local terms energy: -75.634547 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -217.360262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.360262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.360262 (E_RNA) where: Base-Base interactions energy: -152.510 where: short stacking energy: -62.074 Base-Backbone interact. energy: -0.018 local terms energy: -64.832077 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -13.871 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: 487 Temperature: 1.300000 Total energy: -263.443785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.443785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.443785 (E_RNA) where: Base-Base interactions energy: -192.932 where: short stacking energy: -78.015 Base-Backbone interact. energy: -0.575 local terms energy: -70.449004 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -179.139897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.139897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.139897 (E_RNA) where: Base-Base interactions energy: -124.846 where: short stacking energy: -46.085 Base-Backbone interact. energy: -0.550 local terms energy: -53.743650 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -9.791 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: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -280.500126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.500126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.500126 (E_RNA) where: Base-Base interactions energy: -201.438 where: short stacking energy: -82.639 Base-Backbone interact. energy: -0.041 local terms energy: -79.021370 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -21.766 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -280.188826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.188826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.188826 (E_RNA) where: Base-Base interactions energy: -197.839 where: short stacking energy: -78.800 Base-Backbone interact. energy: -0.002 local terms energy: -82.552308 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -272.702857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.702857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.702857 (E_RNA) where: Base-Base interactions energy: -196.591 where: short stacking energy: -79.124 Base-Backbone interact. energy: -0.000 local terms energy: -76.111479 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -275.120683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.120683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.120683 (E_RNA) where: Base-Base interactions energy: -201.654 where: short stacking energy: -84.601 Base-Backbone interact. energy: -0.001 local terms energy: -73.465825 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -274.278462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.278462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.278462 (E_RNA) where: Base-Base interactions energy: -200.083 where: short stacking energy: -83.122 Base-Backbone interact. energy: -0.002 local terms energy: -74.717638 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -275.047614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.047614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.047614 (E_RNA) where: Base-Base interactions energy: -192.749 where: short stacking energy: -78.970 Base-Backbone interact. energy: -0.000 local terms energy: -82.298804 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -22.040 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: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -259.109138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.109138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.109138 (E_RNA) where: Base-Base interactions energy: -189.045 where: short stacking energy: -73.529 Base-Backbone interact. energy: -0.081 local terms energy: -69.982651 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -19.732 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: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -215.556173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.556173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.556173 (E_RNA) where: Base-Base interactions energy: -154.396 where: short stacking energy: -65.512 Base-Backbone interact. energy: -0.785 local terms energy: -60.374556 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -10.545 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -11.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -229.109097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.109097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.109097 (E_RNA) where: Base-Base interactions energy: -167.327 where: short stacking energy: -69.165 Base-Backbone interact. energy: -0.000 local terms energy: -61.781636 where: bonds (distance) C4'-P energy: -6.055 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -152.894780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.894780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.894780 (E_RNA) where: Base-Base interactions energy: -104.591 where: short stacking energy: -36.088 Base-Backbone interact. energy: 1.454 local terms energy: -49.757722 where: bonds (distance) C4'-P energy: -9.583 bonds (distance) P-C4' energy: -11.680 flat angles C4'-P-C4' energy: -10.161 flat angles P-C4'-P energy: -8.951 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: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -283.147392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.147392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.147392 (E_RNA) where: Base-Base interactions energy: -201.001 where: short stacking energy: -80.933 Base-Backbone interact. energy: -0.001 local terms energy: -82.146044 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -277.509014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.509014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.509014 (E_RNA) where: Base-Base interactions energy: -197.863 where: short stacking energy: -80.505 Base-Backbone interact. energy: -0.003 local terms energy: -79.777417 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -275.024713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.024713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.024713 (E_RNA) where: Base-Base interactions energy: -197.555 where: short stacking energy: -81.023 Base-Backbone interact. energy: -0.002 local terms energy: -78.062502 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -270.653074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.653074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.653074 (E_RNA) where: Base-Base interactions energy: -193.594 where: short stacking energy: -76.197 Base-Backbone interact. energy: -0.000 local terms energy: -78.373203 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -265.171185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.171185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.171185 (E_RNA) where: Base-Base interactions energy: -189.316 where: short stacking energy: -75.137 Base-Backbone interact. energy: -0.041 local terms energy: -75.814443 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -269.410826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.410826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.410826 (E_RNA) where: Base-Base interactions energy: -196.689 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.000 local terms energy: -74.714934 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -7.819 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: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -262.944015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.944015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.944015 (E_RNA) where: Base-Base interactions energy: -193.031 where: short stacking energy: -80.194 Base-Backbone interact. energy: -0.001 local terms energy: -69.911701 where: bonds (distance) C4'-P energy: -9.024 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -253.487052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.487052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.487052 (E_RNA) where: Base-Base interactions energy: -185.613 where: short stacking energy: -69.737 Base-Backbone interact. energy: -0.062 local terms energy: -68.941515 where: bonds (distance) C4'-P energy: -6.801 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -174.862460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.862460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.862460 (E_RNA) where: Base-Base interactions energy: -119.355 where: short stacking energy: -44.582 Base-Backbone interact. energy: -0.067 local terms energy: -55.440755 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -9.856 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -9.443 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: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -162.144115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.144115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.144115 (E_RNA) where: Base-Base interactions energy: -109.064 where: short stacking energy: -47.739 Base-Backbone interact. energy: 1.319 local terms energy: -57.203731 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -275.980367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.980367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.980367 (E_RNA) where: Base-Base interactions energy: -192.434 where: short stacking energy: -79.418 Base-Backbone interact. energy: -0.000 local terms energy: -83.546191 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -20.695 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: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -279.476429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.476429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.476429 (E_RNA) where: Base-Base interactions energy: -204.048 where: short stacking energy: -84.278 Base-Backbone interact. energy: -0.000 local terms energy: -77.171297 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -271.058362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.058362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.058362 (E_RNA) where: Base-Base interactions energy: -190.816 where: short stacking energy: -74.388 Base-Backbone interact. energy: -0.122 local terms energy: -80.784150 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -262.306405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.306405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.306405 (E_RNA) where: Base-Base interactions energy: -193.306 where: short stacking energy: -76.237 Base-Backbone interact. energy: -0.000 local terms energy: -69.282190 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -265.897984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.897984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.897984 (E_RNA) where: Base-Base interactions energy: -194.158 where: short stacking energy: -81.029 Base-Backbone interact. energy: -0.021 local terms energy: -73.034561 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -269.325214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.325214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.325214 (E_RNA) where: Base-Base interactions energy: -192.639 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.002 local terms energy: -76.684146 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -21.255 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: 490 Temperature: 1.200000 Total energy: -256.094418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.094418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.094418 (E_RNA) where: Base-Base interactions energy: -191.800 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.096 local terms energy: -64.198684 where: bonds (distance) C4'-P energy: -7.460 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -16.637 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: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -265.038433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.038433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.038433 (E_RNA) where: Base-Base interactions energy: -192.960 where: short stacking energy: -82.945 Base-Backbone interact. energy: -0.632 local terms energy: -72.025022 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -10.141 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -159.231322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.231322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.231322 (E_RNA) where: Base-Base interactions energy: -105.820 where: short stacking energy: -45.814 Base-Backbone interact. energy: 3.475 local terms energy: -56.885808 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -164.597026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.597026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.597026 (E_RNA) where: Base-Base interactions energy: -106.807 where: short stacking energy: -44.771 Base-Backbone interact. energy: -0.078 local terms energy: -57.712505 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -7.456 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -280.069135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.069135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.069135 (E_RNA) where: Base-Base interactions energy: -199.152 where: short stacking energy: -80.469 Base-Backbone interact. energy: -0.280 local terms energy: -80.647756 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -275.715691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.715691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.715691 (E_RNA) where: Base-Base interactions energy: -202.091 where: short stacking energy: -83.969 Base-Backbone interact. energy: -0.885 local terms energy: -75.035864 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -11.692 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: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -270.929349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.929349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.929349 (E_RNA) where: Base-Base interactions energy: -194.728 where: short stacking energy: -77.859 Base-Backbone interact. energy: -0.579 local terms energy: -75.862966 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -8.909 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: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -273.522827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.522827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.522827 (E_RNA) where: Base-Base interactions energy: -199.528 where: short stacking energy: -80.672 Base-Backbone interact. energy: 0.190 local terms energy: -74.185406 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -254.575019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.575019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.575019 (E_RNA) where: Base-Base interactions energy: -188.063 where: short stacking energy: -78.675 Base-Backbone interact. energy: -0.000 local terms energy: -66.614367 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -6.751 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: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -273.161191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.161191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.161191 (E_RNA) where: Base-Base interactions energy: -200.085 where: short stacking energy: -80.203 Base-Backbone interact. energy: -0.000 local terms energy: -73.330968 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -265.991284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.991284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.991284 (E_RNA) where: Base-Base interactions energy: -189.059 where: short stacking energy: -73.549 Base-Backbone interact. energy: -0.002 local terms energy: -76.930466 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -265.047180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.047180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.047180 (E_RNA) where: Base-Base interactions energy: -196.205 where: short stacking energy: -80.618 Base-Backbone interact. energy: -0.009 local terms energy: -70.059914 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -21.768 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: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -149.602652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.602652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.602652 (E_RNA) where: Base-Base interactions energy: -99.758 where: short stacking energy: -37.415 Base-Backbone interact. energy: -0.316 local terms energy: -49.528692 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -8.711 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: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -161.055364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.055364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.055364 (E_RNA) where: Base-Base interactions energy: -103.407 where: short stacking energy: -46.131 Base-Backbone interact. energy: -0.054 local terms energy: -59.614904 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -11.674 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -283.598079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.598079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.598079 (E_RNA) where: Base-Base interactions energy: -201.904 where: short stacking energy: -81.252 Base-Backbone interact. energy: -0.000 local terms energy: -82.345425 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -276.222220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.222220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.222220 (E_RNA) where: Base-Base interactions energy: -198.675 where: short stacking energy: -82.661 Base-Backbone interact. energy: -0.001 local terms energy: -79.381118 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -277.311909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.311909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.311909 (E_RNA) where: Base-Base interactions energy: -196.827 where: short stacking energy: -81.741 Base-Backbone interact. energy: -0.238 local terms energy: -80.246168 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -272.717587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.717587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.717587 (E_RNA) where: Base-Base interactions energy: -199.485 where: short stacking energy: -78.819 Base-Backbone interact. energy: -0.000 local terms energy: -73.859976 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -273.660093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.660093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.660093 (E_RNA) where: Base-Base interactions energy: -200.980 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.001 local terms energy: -72.679528 where: bonds (distance) C4'-P energy: -8.375 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -267.029521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.029521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.029521 (E_RNA) where: Base-Base interactions energy: -189.727 where: short stacking energy: -79.330 Base-Backbone interact. energy: -0.000 local terms energy: -78.039613 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -11.585 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: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -262.674412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.674412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.674412 (E_RNA) where: Base-Base interactions energy: -192.871 where: short stacking energy: -78.937 Base-Backbone interact. energy: -0.714 local terms energy: -69.088913 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -260.164347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.164347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.164347 (E_RNA) where: Base-Base interactions energy: -188.302 where: short stacking energy: -78.996 Base-Backbone interact. energy: -0.010 local terms energy: -71.852227 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -167.168707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.168707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.168707 (E_RNA) where: Base-Base interactions energy: -105.724 where: short stacking energy: -49.421 Base-Backbone interact. energy: -0.327 local terms energy: -62.406112 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -76.615264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.615264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.615264 (E_RNA) where: Base-Base interactions energy: -32.606 where: short stacking energy: -19.848 Base-Backbone interact. energy: 0.192 local terms energy: -44.401797 where: bonds (distance) C4'-P energy: -8.917 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -6.453 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: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -282.178152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.178152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.178152 (E_RNA) where: Base-Base interactions energy: -199.129 where: short stacking energy: -80.973 Base-Backbone interact. energy: -0.000 local terms energy: -83.669186 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -279.219538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.219538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.219538 (E_RNA) where: Base-Base interactions energy: -201.704 where: short stacking energy: -82.847 Base-Backbone interact. energy: -0.000 local terms energy: -77.514869 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -265.838610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.838610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.838610 (E_RNA) where: Base-Base interactions energy: -191.376 where: short stacking energy: -74.132 Base-Backbone interact. energy: -0.109 local terms energy: -75.260975 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -268.404835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.404835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.404835 (E_RNA) where: Base-Base interactions energy: -193.103 where: short stacking energy: -80.331 Base-Backbone interact. energy: -0.000 local terms energy: -75.301525 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -275.102238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.102238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.102238 (E_RNA) where: Base-Base interactions energy: -198.187 where: short stacking energy: -80.041 Base-Backbone interact. energy: -0.000 local terms energy: -76.914840 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -265.883694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.883694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.883694 (E_RNA) where: Base-Base interactions energy: -192.420 where: short stacking energy: -75.016 Base-Backbone interact. energy: -0.043 local terms energy: -74.406055 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -260.273393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.273393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.273393 (E_RNA) where: Base-Base interactions energy: -188.299 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.000 local terms energy: -72.683438 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -263.389854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.389854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.389854 (E_RNA) where: Base-Base interactions energy: -193.987 where: short stacking energy: -82.946 Base-Backbone interact. energy: -0.279 local terms energy: -69.484912 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -172.426190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.426190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.426190 (E_RNA) where: Base-Base interactions energy: -117.031 where: short stacking energy: -46.964 Base-Backbone interact. energy: 1.219 local terms energy: -62.320872 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.706 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -75.522399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.522399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.522399 (E_RNA) where: Base-Base interactions energy: -31.540 where: short stacking energy: -23.338 Base-Backbone interact. energy: -0.066 local terms energy: -43.916118 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: 2.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -281.217106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.217106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.217106 (E_RNA) where: Base-Base interactions energy: -205.841 where: short stacking energy: -83.088 Base-Backbone interact. energy: -0.001 local terms energy: -75.374853 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -21.313 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: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -283.906959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.906959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.906959 (E_RNA) where: Base-Base interactions energy: -200.758 where: short stacking energy: -81.488 Base-Backbone interact. energy: -0.000 local terms energy: -83.148511 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -277.313691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.313691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.313691 (E_RNA) where: Base-Base interactions energy: -200.392 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.001 local terms energy: -77.225368 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -269.549844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.549844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.549844 (E_RNA) where: Base-Base interactions energy: -194.789 where: short stacking energy: -79.661 Base-Backbone interact. energy: -0.001 local terms energy: -75.147054 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -268.345043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.345043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.345043 (E_RNA) where: Base-Base interactions energy: -197.647 where: short stacking energy: -77.019 Base-Backbone interact. energy: -0.290 local terms energy: -70.407712 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -263.039342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.039342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.039342 (E_RNA) where: Base-Base interactions energy: -190.199 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.001 local terms energy: -72.838761 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -22.853 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: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -255.656236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.656236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.656236 (E_RNA) where: Base-Base interactions energy: -183.699 where: short stacking energy: -75.002 Base-Backbone interact. energy: -0.002 local terms energy: -72.668228 where: bonds (distance) C4'-P energy: -9.558 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -261.508743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.508743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.508743 (E_RNA) where: Base-Base interactions energy: -191.640 where: short stacking energy: -75.338 Base-Backbone interact. energy: -0.000 local terms energy: -69.868221 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -19.479 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: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -165.289002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.289002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.289002 (E_RNA) where: Base-Base interactions energy: -104.181 where: short stacking energy: -47.137 Base-Backbone interact. energy: -0.238 local terms energy: -60.948561 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -68.490089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.490089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.490089 (E_RNA) where: Base-Base interactions energy: -26.156 where: short stacking energy: -20.987 Base-Backbone interact. energy: 1.101 local terms energy: -45.330291 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -9.131 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -279.803371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.803371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.803371 (E_RNA) where: Base-Base interactions energy: -200.971 where: short stacking energy: -85.282 Base-Backbone interact. energy: -0.413 local terms energy: -78.917138 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -282.798502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.798502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.798502 (E_RNA) where: Base-Base interactions energy: -204.751 where: short stacking energy: -80.420 Base-Backbone interact. energy: -0.000 local terms energy: -78.434839 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -272.454396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.454396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.454396 (E_RNA) where: Base-Base interactions energy: -192.850 where: short stacking energy: -78.960 Base-Backbone interact. energy: -0.000 local terms energy: -80.665424 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -273.607566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.607566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.607566 (E_RNA) where: Base-Base interactions energy: -191.211 where: short stacking energy: -80.216 Base-Backbone interact. energy: -0.586 local terms energy: -81.810156 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -263.108774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.108774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.108774 (E_RNA) where: Base-Base interactions energy: -190.820 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.045 local terms energy: -72.243762 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -10.342 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -270.552329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.552329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.552329 (E_RNA) where: Base-Base interactions energy: -192.477 where: short stacking energy: -79.220 Base-Backbone interact. energy: -0.574 local terms energy: -77.501159 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -262.245093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.245093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.245093 (E_RNA) where: Base-Base interactions energy: -188.871 where: short stacking energy: -71.542 Base-Backbone interact. energy: -0.001 local terms energy: -73.727343 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -257.977578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.977578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.977578 (E_RNA) where: Base-Base interactions energy: -187.103 where: short stacking energy: -77.531 Base-Backbone interact. energy: -0.002 local terms energy: -70.872635 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -171.727847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.727847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.727847 (E_RNA) where: Base-Base interactions energy: -115.050 where: short stacking energy: -44.640 Base-Backbone interact. energy: -0.360 local terms energy: -56.317835 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -10.970 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: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -79.471301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.471301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.471301 (E_RNA) where: Base-Base interactions energy: -53.316 where: short stacking energy: -27.218 Base-Backbone interact. energy: 2.827 local terms energy: -29.335896 where: bonds (distance) C4'-P energy: -9.889 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: 5.317 tors. eta vs tors. theta energy: -0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -289.139026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.139026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.139026 (E_RNA) where: Base-Base interactions energy: -207.232 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.001 local terms energy: -81.906285 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -281.312789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.312789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.312789 (E_RNA) where: Base-Base interactions energy: -198.239 where: short stacking energy: -77.557 Base-Backbone interact. energy: -0.000 local terms energy: -83.420182 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -276.023524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.023524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.023524 (E_RNA) where: Base-Base interactions energy: -196.018 where: short stacking energy: -80.101 Base-Backbone interact. energy: -0.000 local terms energy: -80.005082 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -266.989861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.989861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.989861 (E_RNA) where: Base-Base interactions energy: -193.818 where: short stacking energy: -76.706 Base-Backbone interact. energy: -0.003 local terms energy: -73.288272 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -269.319617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.319617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.319617 (E_RNA) where: Base-Base interactions energy: -196.387 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.000 local terms energy: -73.299667 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -272.378202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.378202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.378202 (E_RNA) where: Base-Base interactions energy: -195.192 where: short stacking energy: -78.539 Base-Backbone interact. energy: -0.280 local terms energy: -76.906484 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -263.388948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.388948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.388948 (E_RNA) where: Base-Base interactions energy: -189.334 where: short stacking energy: -76.483 Base-Backbone interact. energy: -0.248 local terms energy: -73.806833 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -17.845 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: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -262.933694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.933694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.933694 (E_RNA) where: Base-Base interactions energy: -185.306 where: short stacking energy: -70.319 Base-Backbone interact. energy: -0.000 local terms energy: -77.627461 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -22.216 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: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -167.795267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.795267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.795267 (E_RNA) where: Base-Base interactions energy: -109.476 where: short stacking energy: -50.666 Base-Backbone interact. energy: -0.185 local terms energy: -58.133903 where: bonds (distance) C4'-P energy: -8.776 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -79.118644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.118644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.118644 (E_RNA) where: Base-Base interactions energy: -38.555 where: short stacking energy: -14.828 Base-Backbone interact. energy: -0.406 local terms energy: -40.193153 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -6.329 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: 2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -283.316673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.316673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.316673 (E_RNA) where: Base-Base interactions energy: -201.940 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.000 local terms energy: -83.039383 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -276.029531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.029531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.029531 (E_RNA) where: Base-Base interactions energy: -200.098 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.000 local terms energy: -75.931416 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -272.948345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.948345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.948345 (E_RNA) where: Base-Base interactions energy: -198.124 where: short stacking energy: -79.057 Base-Backbone interact. energy: -0.014 local terms energy: -74.907135 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -280.365639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.365639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.365639 (E_RNA) where: Base-Base interactions energy: -199.419 where: short stacking energy: -80.843 Base-Backbone interact. energy: -0.156 local terms energy: -80.789793 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -22.574 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: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -275.844729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.844729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.844729 (E_RNA) where: Base-Base interactions energy: -198.388 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.279 local terms energy: -77.177104 where: bonds (distance) C4'-P energy: -11.219 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -268.656223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.656223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.656223 (E_RNA) where: Base-Base interactions energy: -188.873 where: short stacking energy: -78.109 Base-Backbone interact. energy: -0.156 local terms energy: -80.163841 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -262.915209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.915209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.915209 (E_RNA) where: Base-Base interactions energy: -191.551 where: short stacking energy: -79.593 Base-Backbone interact. energy: -0.280 local terms energy: -71.084052 where: bonds (distance) C4'-P energy: -5.815 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -259.874885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.874885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.874885 (E_RNA) where: Base-Base interactions energy: -183.156 where: short stacking energy: -76.195 Base-Backbone interact. energy: -0.000 local terms energy: -76.718937 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -182.209292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.209292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.209292 (E_RNA) where: Base-Base interactions energy: -119.561 where: short stacking energy: -59.334 Base-Backbone interact. energy: -0.003 local terms energy: -62.644607 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -91.932751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.932751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.932751 (E_RNA) where: Base-Base interactions energy: -50.577 where: short stacking energy: -21.381 Base-Backbone interact. energy: 0.452 local terms energy: -42.810401 where: bonds (distance) C4'-P energy: -10.531 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -280.237697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.237697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.237697 (E_RNA) where: Base-Base interactions energy: -196.440 where: short stacking energy: -80.919 Base-Backbone interact. energy: -0.000 local terms energy: -84.212031 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -276.868294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.868294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.868294 (E_RNA) where: Base-Base interactions energy: -200.316 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.000 local terms energy: -79.079700 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -12.656 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: 2.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -279.759569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.759569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.759569 (E_RNA) where: Base-Base interactions energy: -201.647 where: short stacking energy: -83.254 Base-Backbone interact. energy: -1.206 local terms energy: -76.906760 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -21.443 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: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -274.988894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.988894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.988894 (E_RNA) where: Base-Base interactions energy: -195.278 where: short stacking energy: -81.853 Base-Backbone interact. energy: -0.000 local terms energy: -79.734076 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -271.332436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.332436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.332436 (E_RNA) where: Base-Base interactions energy: -198.622 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.290 local terms energy: -73.813620 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -273.041581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.041581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.041581 (E_RNA) where: Base-Base interactions energy: -199.732 where: short stacking energy: -79.147 Base-Backbone interact. energy: -0.000 local terms energy: -73.309406 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -21.240 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: 498 Temperature: 1.200000 Total energy: -261.029649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.029649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.029649 (E_RNA) where: Base-Base interactions energy: -182.171 where: short stacking energy: -72.644 Base-Backbone interact. energy: -0.574 local terms energy: -78.284642 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -261.447762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.447762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.447762 (E_RNA) where: Base-Base interactions energy: -194.441 where: short stacking energy: -76.870 Base-Backbone interact. energy: -0.001 local terms energy: -67.927612 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -177.875719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.875719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.875719 (E_RNA) where: Base-Base interactions energy: -117.364 where: short stacking energy: -49.751 Base-Backbone interact. energy: 0.713 local terms energy: -61.790197 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -81.452861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.452861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.452861 (E_RNA) where: Base-Base interactions energy: -32.470 where: short stacking energy: -21.954 Base-Backbone interact. energy: -0.197 local terms energy: -48.804554 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -281.998599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.998599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.998599 (E_RNA) where: Base-Base interactions energy: -201.065 where: short stacking energy: -82.220 Base-Backbone interact. energy: -0.587 local terms energy: -80.943116 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -284.039038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.039038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.039038 (E_RNA) where: Base-Base interactions energy: -202.628 where: short stacking energy: -83.518 Base-Backbone interact. energy: -0.000 local terms energy: -81.909914 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -276.988651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.988651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.988651 (E_RNA) where: Base-Base interactions energy: -199.825 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.003 local terms energy: -77.642220 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -270.666731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.666731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.666731 (E_RNA) where: Base-Base interactions energy: -193.280 where: short stacking energy: -75.796 Base-Backbone interact. energy: -0.000 local terms energy: -78.428583 where: bonds (distance) C4'-P energy: -9.318 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -268.027583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.027583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.027583 (E_RNA) where: Base-Base interactions energy: -194.634 where: short stacking energy: -79.992 Base-Backbone interact. energy: -0.000 local terms energy: -76.005207 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -275.679263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.679263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.679263 (E_RNA) where: Base-Base interactions energy: -198.526 where: short stacking energy: -80.592 Base-Backbone interact. energy: -0.001 local terms energy: -77.152437 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -255.171578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.171578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.171578 (E_RNA) where: Base-Base interactions energy: -191.531 where: short stacking energy: -79.946 Base-Backbone interact. energy: -0.001 local terms energy: -63.638917 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -260.856064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.856064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.856064 (E_RNA) where: Base-Base interactions energy: -189.071 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.378 local terms energy: -71.407080 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -174.024952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.024952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.024952 (E_RNA) where: Base-Base interactions energy: -115.512 where: short stacking energy: -53.421 Base-Backbone interact. energy: -0.142 local terms energy: -58.371145 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -88.146894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.146894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.146894 (E_RNA) where: Base-Base interactions energy: -48.787 where: short stacking energy: -29.914 Base-Backbone interact. energy: 0.907 local terms energy: -42.039993 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -2.783 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: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -281.933072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.933072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.933072 (E_RNA) where: Base-Base interactions energy: -204.647 where: short stacking energy: -85.665 Base-Backbone interact. energy: -0.000 local terms energy: -77.285516 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -282.605184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.605184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.605184 (E_RNA) where: Base-Base interactions energy: -201.491 where: short stacking energy: -83.442 Base-Backbone interact. energy: -0.003 local terms energy: -81.708351 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -277.286661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.286661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.286661 (E_RNA) where: Base-Base interactions energy: -198.262 where: short stacking energy: -80.595 Base-Backbone interact. energy: -0.001 local terms energy: -80.244082 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -280.489582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.489582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.489582 (E_RNA) where: Base-Base interactions energy: -199.541 where: short stacking energy: -80.929 Base-Backbone interact. energy: -0.000 local terms energy: -81.681020 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -277.627845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.627845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.627845 (E_RNA) where: Base-Base interactions energy: -204.496 where: short stacking energy: -85.496 Base-Backbone interact. energy: -0.000 local terms energy: -73.131961 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -263.810002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.810002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.810002 (E_RNA) where: Base-Base interactions energy: -190.440 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.960 local terms energy: -72.525065 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -270.900839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.900839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.900839 (E_RNA) where: Base-Base interactions energy: -192.825 where: short stacking energy: -77.309 Base-Backbone interact. energy: -0.001 local terms energy: -78.220961 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -255.323537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.323537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.323537 (E_RNA) where: Base-Base interactions energy: -186.333 where: short stacking energy: -78.354 Base-Backbone interact. energy: -0.210 local terms energy: -69.665964 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -7.752 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: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -93.959468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.959468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.959468 (E_RNA) where: Base-Base interactions energy: -52.426 where: short stacking energy: -23.335 Base-Backbone interact. energy: -0.240 local terms energy: -42.701804 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -1.229 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: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -172.397269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.397269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.397269 (E_RNA) where: Base-Base interactions energy: -113.162 where: short stacking energy: -44.978 Base-Backbone interact. energy: -0.015 local terms energy: -63.279725 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -10.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -283.136653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.136653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.136653 (E_RNA) where: Base-Base interactions energy: -198.871 where: short stacking energy: -78.617 Base-Backbone interact. energy: -0.000 local terms energy: -84.864725 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -274.434403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.434403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.434403 (E_RNA) where: Base-Base interactions energy: -194.172 where: short stacking energy: -80.972 Base-Backbone interact. energy: -0.579 local terms energy: -79.683988 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -272.246288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.246288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.246288 (E_RNA) where: Base-Base interactions energy: -199.563 where: short stacking energy: -80.400 Base-Backbone interact. energy: -0.157 local terms energy: -72.526760 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -22.473 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: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -270.500988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.500988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.500988 (E_RNA) where: Base-Base interactions energy: -193.336 where: short stacking energy: -75.771 Base-Backbone interact. energy: -0.000 local terms energy: -77.183962 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -267.724719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.724719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.724719 (E_RNA) where: Base-Base interactions energy: -194.869 where: short stacking energy: -79.419 Base-Backbone interact. energy: -0.000 local terms energy: -72.855845 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -11.153 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -274.279795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.279795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.279795 (E_RNA) where: Base-Base interactions energy: -198.215 where: short stacking energy: -78.855 Base-Backbone interact. energy: -0.122 local terms energy: -75.941933 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -11.448 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -267.096896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.096896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.096896 (E_RNA) where: Base-Base interactions energy: -186.642 where: short stacking energy: -79.312 Base-Backbone interact. energy: -0.000 local terms energy: -80.454400 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -251.493004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.493004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.493004 (E_RNA) where: Base-Base interactions energy: -185.827 where: short stacking energy: -75.410 Base-Backbone interact. energy: -0.017 local terms energy: -66.708788 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -8.669 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -83.909218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.909218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.909218 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -30.211 Base-Backbone interact. energy: -0.835 local terms energy: -49.917136 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: 1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -194.924445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.924445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.924445 (E_RNA) where: Base-Base interactions energy: -137.294 where: short stacking energy: -56.368 Base-Backbone interact. energy: -0.364 local terms energy: -57.547237 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 8400145 moves confirmed later: 8773775 all moves confirmed: 17173920 percent of confirmed moves: 2.146740 current total energy: -254.354368 recalc. total energy: -254.354368 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 8080679 moves confirmed later: 8354994 all moves confirmed: 16435673 percent of confirmed moves: 2.054459 current total energy: -252.759829 recalc. total energy: -252.759829 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 9478383 moves confirmed later: 10157556 all moves confirmed: 19635939 percent of confirmed moves: 2.454492 current total energy: -245.581172 recalc. total energy: -245.581172 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 8375059 moves confirmed later: 8740895 all moves confirmed: 17115954 percent of confirmed moves: 2.139494 current total energy: -230.973145 recalc. total energy: -230.973145 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15782846 moves confirmed later: 18207664 all moves confirmed: 33990510 percent of confirmed moves: 4.248814 current total energy: -229.727658 recalc. total energy: -229.727658 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 9029314 moves confirmed later: 9604318 all moves confirmed: 18633632 percent of confirmed moves: 2.329204 current total energy: -217.526443 recalc. total energy: -217.526443 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 9201477 moves confirmed later: 9792926 all moves confirmed: 18994403 percent of confirmed moves: 2.374300 current total energy: -227.348120 recalc. total energy: -227.348120 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 12136147 moves confirmed later: 13518795 all moves confirmed: 25654942 percent of confirmed moves: 3.206868 current total energy: -190.593896 recalc. total energy: -190.593896 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 8751330 moves confirmed later: 9243278 all moves confirmed: 17994608 percent of confirmed moves: 2.249326 current total energy: -134.801298 recalc. total energy: -134.801298 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 8374524 moves confirmed later: 8724556 all moves confirmed: 17099080 percent of confirmed moves: 2.137385 current total energy: -29.975790 recalc. total energy: -29.975790 out arg RESULTS//1/test-9d22ac20_01 Time of doing 8000000 iterations: 2163.986 seconds